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Also known as: 145513-93-5, (2s,3as,7ar)-octahydro-1h-indole-2-carboxylic acid, (2s,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid, (2s,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indol-1-ium-2-carboxylate, Schembl5748972, Zinc4899686
Molecular Formula
C9H15NO2
Molecular Weight
169.22  g/mol
InChI Key
CQYBNXGHMBNGCG-RNJXMRFFSA-N

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 Weight 169.22 g/mol
Molecular Formula C9H15NO2
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area49.3
Heavy Atom Count12
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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