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Molecule
(2S,3As,7As)-Octahydroindole-2-Carboxylic Acid
CAS: 80875-98-5 · C9H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80875-98-5
- Molecular Formula
- C9H15NO2
- Molecular Mass
- 169.22 g/mol
Identifiers
CAS Registry Number
80875-98-5
SMILES
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChI Key
CQYBNXGHMBNGCG-FXQIFTODSA-N
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
Names and Synonyms
- (2S,3As,7As)-Octahydroindole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)- Synonym
- 1H-Indole-2-carboxylic acid, octahydro-, [2S-(2α,3aβ,7aβ)]- Synonym
- (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid Synonym
- (2S,3AS,7aS)-2-carboxyoctahydroindole Synonym
- (2S,3aS,7aS)-perhydroindole-2-carboxylic acid Synonym
- (2S,3AS,7aS)-Octahydroindole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.22 g/mol | CAS Common Chemistry |
| 169.22400000000002 g/mol | RDKit | |
| 169.224 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NC2CCCCC2C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CQYBNXGHMBNGCG-FXQIFTODSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (2S,3AS,7aS)-Octahydroindole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.9917 | RDKit |
| Molar Refractivity | 44.92250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 169.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 169.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO2.
