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CAS 194032-32-1

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CHEMISTRY

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Also known as: 194032-32-1, (s)-1-boc-3-methyl-[1,4]diazepane, Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine, Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate, (s)-1-boc-3-methyl-1,4-diazepane, Mfcd09840678

Molecular Formula

C₁₁H₂₂N₂O₂

Molecular Weight

214.30 g/mol

InChI Key

GDTFCUXOVITPHU-VIFPVBQESA-N

CAS 194032-32-1

1 2D Structure

CAS 194032-32-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

2.1.2 InChI

InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1

2.1.3 InChI Key

GDTFCUXOVITPHU-VIFPVBQESA-N

2.1.4 Canonical SMILES

CC1CN(CCCN1)C(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CCCN1)C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 194032-32-1

2. (s)-1-boc-3-methyl-[1,4]diazepane

3. Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine

4. Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate

5. (s)-1-boc-3-methyl-1,4-diazepane

6. Mfcd09840678

7. Schembl31540

8. Cs-b1036

9. Akos025296378

10. Ds-10133

11. Db-102401

12. A880219

13. (s)-tert-butyl3-methyl-1,4-diazepane-1-carboxylate

14. (3s)-3alpha-methylhexahydro-1h-1,4-diazepine-1-carboxylic Acid Tert-butyl Ester

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₂N₂O₂
Molecular Weight	214.30 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.6
Heavy Atom Count	15
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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