CAS 1171197-20-8

1 2D Structure

CAS 1171197-20-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (3S)-3-(4-aminophenyl)piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11,17H2,1-3H3/t13-/m1/s1

2.1.3 InChI Key

SWUANUQBXJNXGP-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCCC(C1)C2=CC=C(C=C2)N

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H](C1)C2=CC=C(C=C2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1171197-20-8

2. Tert-butyl (3s)-3-(4-aminophenyl)piperidine-1-carboxylate

3. (s)-tert-butyl3-(4-aminophenyl)piperidine-1-carboxylate

4. Mfcd27921195

5. Schembl1421908

6. Amy12293

7. Zinc2553950

8. 1-piperidinecarboxylic Acid, 3-(4-aminophenyl)-, 1,1-dimethylethyl Ester, (3s)-

9. Ac-30616

10. As-52006

11. (3s)-1-boc-3-(4-aminophenyl)piperidine

12. Cs-0022119

13. P14130

14. (s)-t-butyl 3-(4-aminophenyl)piperidine-1-carboxylate

2.3 Create Date

2009-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₄N₂O₂
Molecular Weight	276.37 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	276.183778013 g/mol
Monoisotopic Mass	276.183778013 g/mol
Topological Polar Surface Area	55.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	330
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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