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Molecule
Phenylmethyl (2S,3As,6As)-Octahydrocyclopenta[B]Pyrrole-2-Carboxylate
CAS: 93779-31-8 · C15H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93779-31-8
- Molecular Formula
- C15H19NO2
- Molecular Mass
- 245.32 g/mol
Identifiers
CAS Registry Number
93779-31-8
SMILES
O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChI Key
KEDWLCOPRDSQBB-IHRRRGAJSA-N
InChI
InChI=1S/C15H19NO2/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/t12-,13-,14-/m0/s1
Names and Synonyms
- Phenylmethyl (2S,3As,6As)-Octahydrocyclopenta[B]Pyrrole-2-Carboxylate Synonym
- Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,6aS)- Synonym
- Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, [2S-(2α,3aβ,6aβ)]- Synonym
- Phenylmethyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate Synonym
- (2S,3aS,6aS)-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.32 g/mol | CAS Common Chemistry |
| 245.32199999999995 g/mol | RDKit | |
| 245.322 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C2NC3CCCC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO2/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/t12-,13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEDWLCOPRDSQBB-IHRRRGAJSA-N | CAS Common Chemistry |
| Name | Phenylmethyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.2603999999999997 | RDKit |
| 2.2604 | RDKit | |
| Molar Refractivity | 68.90770000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 245.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 245.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H19NO2.
