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Molecule
Benzyl 3-Pyrroline-1-Carboxylate
CAS: 31970-04-4 · C12H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31970-04-4
- Molecular Formula
- C12H13NO2
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
31970-04-4
SMILES
O=C(OCc1ccccc1)N1CC=CC1
InChI Key
XSKKIFJNZPNVGO-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2
Names and Synonyms
- Benzyl 3-Pyrroline-1-Carboxylate Common Name
- 1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-, phenylmethyl ester Synonym
- 1-Cbz-3-pyrroline Synonym
- Benzyl 2,5-dihydro-1H-pyrrole-1-carboxylate Synonym
- 3-Pyrroline-1-carboxylic acid, benzyl ester Synonym
- N-(Benzyloxycarbonyl)-3-pyrroline Synonym
- 1-Benzyloxycarbonyl-3-pyrroline Synonym
- 2,5-Dihydropyrrole-1-carboxylic acid benzyl ester Synonym
- Benzyl 3-pyrroline-1-carboxylate Synonym
- 2,5-Dihydro-1H-pyrrole-1-carboxylic acid benzyl ester Synonym
- 2,5-Dihydro-1H-pyrrole-1-carboxylic acid phenylmethyl ester Synonym
- 2H,5H-Pyrrole-1-carboxylic acid benzyl ester Synonym
- N-Cbz-2,5-dihydropyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.24099999999996 g/mol | RDKit | |
| 203.241 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKKIFJNZPNVGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl 3-pyrroline-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.1950000000000003 | RDKit |
| 2.195 | RDKit | |
| Molar Refractivity | 57.34000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 203.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO2.
