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(3S)-1-(Phenylmethyl)-3-Pyrrolidinol
CAS: 101385-90-4 | C11H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101385-90-4
Molecular Formula:
C11H15NO
Molecular Mass:
177.25 g/mol
Names and Synonyms:
(3S)-1-(Phenylmethyl)-3-Pyrrolidinol
3-Pyrrolidinol, 1-(phenylmethyl)-, (3S)-
3-Pyrrolidinol, 1-(phenylmethyl)-, (S)-
(3S)-1-(Phenylmethyl)-3-pyrrolidinol
S-(-)-1-Benzyl-3-hydroxypyrrolidine
(S)-1-(Phenylmethyl)-3-pyrrolidinol
(S)-1-Benzyl-3-hydroxypyrrolidine
1-Benzyl-3(S)-pyrrolidinol
(S)-1-Benzyl-3-pyrrolidinol
(S)-N-Benzyl-3-hydroxypyrrolidine
(3S)-N-Benzyl-3-hydroxypyrrolidine
(3S)-1-Benzylpyrrolidin-3-ol
(-)-(3S)-1-(phenylmethyl)-3-pyrrolidinol
3-Pyrrolidinol 1-(phenylmethyl)-, (3S)-
Identifiers:
SMILES:
O[C@H]1CCN(Cc2ccccc2)C1
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
Key Properties
Boiling Point
89-90 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 177.25 g/mol | CAS Common Chemistry |
| 177.24699999999999 g/mol | RDKit | |
| 177.1153641 g/mol | RDKit | |
| Boiling Point | 89-90 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.2532 | RDKit |
| Molar Refractivity | 52.34280000000004 | RDKit |
