CAS 145513-93-5

1 2D Structure

CAS 145513-93-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

2.1.2 InChI

InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m0/s1

2.1.3 InChI Key

CQYBNXGHMBNGCG-RNJXMRFFSA-N

2.1.4 Canonical SMILES

C1CCC2C(C1)CC(N2)C(=O)O

2.1.5 Isomeric SMILES

C1CC[C@@H]2[C@@H](C1)C[C@H](N2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 145513-93-5

2. (2s,3as,7ar)-octahydro-1h-indole-2-carboxylic Acid

3. (2s,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

4. (2s,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indol-1-ium-2-carboxylate

5. Schembl5748972

6. Zinc4899686

7. Akos015898390

8. Perindopril Related Compound 5 Hcl (salt)

9. (2s, 3as,7ar)-octahydro-indole-2-carboxylic Acid

10. Q27094337

11. (3abeta,7aalpha)-octahydro-1h-indole-2alpha-carboxylic Acid

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅NO₂
Molecular Weight	169.22 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.3
Heavy Atom Count	12
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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