1799799-87-3

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

CHEMISTRY

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BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 4 Related Intermediates

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2 End Use APIs
4 Related Intermediates

Chemistry

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Also known as: 960201-86-9, Tert-butyl 4-[(2e)-3-(dimethylamino)prop-2-enoyl]-piperidine-1-carboxylate, Tert-butyl 4-(3-(dimethylamino)acryloyl)piperidine-1-carboxylate, Tert-butyl 4-[(e)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate, 1799799-87-3, Mfcd08898850

Molecular Formula

C₁₅H₂₆N₂O₃

Molecular Weight

282.38 g/mol

InChI Key

NWAKHTZENIYBGL-CMDGGOBGSA-N

1 2D Structure

1799799-87-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C15H26N2O3/c1-15(2,3)20-14(19)17-10-6-12(7-11-17)13(18)8-9-16(4)5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+

2.1.3 InChI Key

NWAKHTZENIYBGL-CMDGGOBGSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C(=O)C=CN(C)C

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C(=O)/C=C/N(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 960201-86-9

2. Tert-butyl 4-[(2e)-3-(dimethylamino)prop-2-enoyl]-piperidine-1-carboxylate

3. Tert-butyl 4-(3-(dimethylamino)acryloyl)piperidine-1-carboxylate

4. Tert-butyl 4-[(e)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate

5. 1799799-87-3

6. Mfcd08898850

7. 1-piperidinecarboxylic Acid, 4-[(2e)-3-(dimethylamino)-1-oxo-2-propenyl]-, 1,1-dimethylethyl Ester

8. Schembl16827768

9. Schembl16827771

10. Albb-009358

11. Ac7461

12. Stk505863

13. Akos005172311

14. Bs-18058

15. Bb 0263062

16. Cs-0098341

17. Tert-butyl4-(3-(dimethylamino)acryloyl)piperidine-1-carboxylate

18. Tert-butyl (e)-4-(3-(dimethylamino)acryloyl)piperidine-1-carboxylate

19. 1-piperidinecarboxylic Acid, 4-[3-(dimethylamino)-1-oxo-2-propen-1-yl]-, 1,1-dimethylethyl Ester

2.3 Create Date

2009-04-14

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₆N₂O₃
Molecular Weight	282.38 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.8
Heavy Atom Count	20
Formal Charge	0
Complexity	375
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1