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Cyclopenta[B]Pyrrole-2-Carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2R,3Ar,6Ar)-Rel-
CAS: 93779-29-4 | C15H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93779-29-4
Molecular Formula:
C15H20ClNO2
Molecular Mass:
281.78 g/mol
Names and Synonyms:
Cyclopenta[B]Pyrrole-2-Carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2R,3Ar,6Ar)-Rel-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aR,6aR)-rel-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2α,3aβ,6aβ)-(±)-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2α,3aβ,6aβ)-
Identifiers:
SMILES:
Cl.O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChI:
InChI=1/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-;/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.78 g/mol | CAS Common Chemistry |
| 281.78299999999996 g/mol | RDKit | |
| 281.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C2NC3CCCC3C2 | CAS Common Chemistry |
| InChI | InChI=1/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-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=HLXCXOQXUDRJLF-VTRZXSPYNA-N | CAS Common Chemistry |
| Name | Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aR,6aR)-rel- | 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 | RDKit |
