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Molecule
(3S)-3-Pyrrolidinemethanol
CAS: 110013-19-9 · C5H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110013-19-9
- Molecular Formula
- C5H11NO
- Molecular Mass
- 101.15 g/mol
Identifiers
CAS Registry Number
110013-19-9
SMILES
OC[C@H]1CCNC1
InChI Key
QOTUIIJRVXKSJU-YFKPBYRVSA-N
InChI
InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1
Names and Synonyms
- (3S)-3-Pyrrolidinemethanol Synonym
- 3-Pyrrolidinemethanol, (3S)- Synonym
- 3-Pyrrolidinemethanol, (S)- Synonym
- (3S)-3-Pyrrolidinemethanol Synonym
- 3-(S)-Hydroxymethylpyrrolidine Synonym
- (S)-3-Pyrrolidinemethanol Synonym
- (S)-Pyrrolidin-3-ylmethanol Synonym
- (S)-1-(Pyrrolidin-3-yl)methanol Synonym
- (3S)-Pyrrolidin-3-ylmethanol Synonym
- 3-Pyrrolidinemethanol (3S)- Synonym
- (S)-3-(Hydroxymethyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.15 g/mol | CAS Common Chemistry |
| 101.14900000000002 g/mol | RDKit | |
| 101.149 g/mol | RDKit | |
| Canonical SMILES | OCC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QOTUIIJRVXKSJU-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (3S)-3-Pyrrolidinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | -0.41180000000000017 | RDKit |
| -0.4118 | RDKit | |
| Molar Refractivity | 28.06249999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 101.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO.
