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Molecule
(3S)-1-(Phenylmethyl)-3-Pyrrolidinol
CAS: 101385-90-4 · C11H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101385-90-4
- Molecular Formula
- C11H15NO
- Molecular Mass
- 177.25 g/mol
Identifiers
CAS Registry Number
101385-90-4
SMILES
O[C@H]1CCN(Cc2ccccc2)C1
InChI Key
YQMXOIAIYXXXEE-NSHDSACASA-N
InChI
InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-/m0/s1
Names and Synonyms
- (3S)-1-(Phenylmethyl)-3-Pyrrolidinol Common Name
- 3-Pyrrolidinol, 1-(phenylmethyl)-, (3S)- Synonym
- 3-Pyrrolidinol, 1-(phenylmethyl)-, (S)- Synonym
- (3S)-1-(Phenylmethyl)-3-pyrrolidinol Synonym
- S-(-)-1-Benzyl-3-hydroxypyrrolidine Synonym
- (S)-1-(Phenylmethyl)-3-pyrrolidinol Synonym
- (S)-1-Benzyl-3-hydroxypyrrolidine Synonym
- 1-Benzyl-3(S)-pyrrolidinol Synonym
- (S)-1-Benzyl-3-pyrrolidinol Synonym
- (S)-N-Benzyl-3-hydroxypyrrolidine Synonym
- (3S)-N-Benzyl-3-hydroxypyrrolidine Synonym
- (3S)-1-Benzylpyrrolidin-3-ol Synonym
- (-)-(3S)-1-(phenylmethyl)-3-pyrrolidinol Synonym
- 3-Pyrrolidinol 1-(phenylmethyl)-, (3S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.25 g/mol | CAS Common Chemistry |
| 177.24699999999999 g/mol | RDKit | |
| 177.247 g/mol | RDKit | |
| Canonical SMILES | OC1CN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQMXOIAIYXXXEE-NSHDSACASA-N | CAS Common Chemistry |
| Name | (3S)-1-(Phenylmethyl)-3-pyrrolidinol | CAS Common Chemistry |
| Hydrogen Bond Acceptors | 2 | chempirical lib |
| Hydrogen Bond Donors | 1 | chempirical lib |
| Rotatable Bonds | 2 | chempirical lib |
| Aromatic Ring Count | 1 | chempirical lib |
| Ring Count | 2 | RDKit |
| Heavy Atom Count | 13 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 1.2532 | RDKit |
| Molar Refractivity | 52.34280000000004 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 177.1153641 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
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MW = 177.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO.
