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(3R)-1-Methyl-3-Pyrrolidinol
CAS: 104641-60-3 | C5H11NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104641-60-3
Molecular Formula:
C5H11NO
Molecular Mass:
101.15 g/mol
Names and Synonyms:
(3R)-1-Methyl-3-Pyrrolidinol
3-Pyrrolidinol, 1-methyl-, (3R)-
3-Pyrrolidinol, 1-methyl-, (R)-
(3R)-1-Methyl-3-pyrrolidinol
(R)-1-Methyl-3-pyrrolidinol
(3R)-1-Methylpyrrolidin-3-ol
(R)-N-Methyl-3-pyrrolidinol
(R)-(-)-1-Methyl-3-hydroxypyrrolidine
(R)-(-)-1-Methyl-3-pyrrolidinol
3-Pyrrolidinol 1-methyl-, (3R)-
Identifiers:
SMILES:
CN1CC[C@@H](O)C1
InChI:
InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m1/s1
Key Properties
Boiling Point
103-106 °C @ Press: 35 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 101.15 g/mol | CAS Common Chemistry |
| 101.14899999999999 g/mol | RDKit | |
| 101.084063972 g/mol | RDKit | |
| Boiling Point | 103-106 °C @ Press: 35 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FLVFPAIGVBQGET-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | (3R)-1-Methyl-3-pyrrolidinol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | -0.31720000000000015 | RDKit |
| Molar Refractivity | 28.120799999999985 | RDKit |
