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(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 Weight:
101.14900000000002 g/mol
Names and Synonyms:
(3S)-3-Pyrrolidinemethanol
3-Pyrrolidinemethanol, (3S)-
3-Pyrrolidinemethanol, (S)-
(3S)-3-Pyrrolidinemethanol
3-(S)-Hydroxymethylpyrrolidine
(S)-3-Pyrrolidinemethanol
(S)-Pyrrolidin-3-ylmethanol
(S)-1-(Pyrrolidin-3-yl)methanol
(3S)-Pyrrolidin-3-ylmethanol
3-Pyrrolidinemethanol (3S)-
(S)-3-(Hydroxymethyl)pyrrolidine
Identifiers:
SMILES:
OC[C@H]1CCNC1
InChI:
InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.14900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.41180000000000017 | RDKit |
| molecular_mass | 101.15 g/mol | Legacy Database |
| cas-canonical-smile | OCC1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QOTUIIJRVXKSJU-YFKPBYRVSA-N None | Legacy Database |
| cas-name | (3S)-3-Pyrrolidinemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.06249999999999 | RDKit |
