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Molecule
Cyclopenta[B]Pyrrole-2-Carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2S,3As,6As)-
CAS: 87269-87-2 · C15H20ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87269-87-2
- Molecular Formula
- C15H20ClNO2
- Molecular Mass
- 281.78 g/mol
Identifiers
CAS Registry Number
87269-87-2
SMILES
Cl.O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChI Key
HLXCXOQXUDRJLF-JKBZPBJLSA-N
InChI
InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1
Names and Synonyms
- Cyclopenta[B]Pyrrole-2-Carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2S,3As,6As)- Systematic Name
- Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2S,3aS,6aS)- Synonym
- Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, [2S-(2α,3aβ,6aβ)]- Synonym
- Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2S,3aS,6aS)- Synonym
- (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride Synonym
- Benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride Synonym
- (2S,3aS,6aS)-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.78 g/mol | CAS Common Chemistry |
| 281.78299999999996 g/mol | RDKit | |
| 281.783 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C2NC3CCCC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLXCXOQXUDRJLF-JKBZPBJLSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2S,3aS,6aS)- | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 2.6822 | RDKit |
| Molar Refractivity | 76.15570000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 281.11825656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 281.78 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20ClNO2.
