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N-(3S)-3-Pyrrolidinylacetamide
CAS: 114636-31-6 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114636-31-6
Molecular Formula:
C6H12N2O
Molecular Mass:
128.17 g/mol
Names and Synonyms:
N-(3S)-3-Pyrrolidinylacetamide
Acetamide, N-(3S)-3-pyrrolidinyl-
Acetamide, N-3-pyrrolidinyl-, (S)-
N-(3S)-3-Pyrrolidinylacetamide
(3S)-(-)-3-Acetamidopyrrolidine
(3S)-3-Acetamidopyrrolidine
(S)-3-Acetamidopyrrolidine
(S)-N-(Pyrrolidin-3-yl)ethanamide
(S)-N-Pyrrolidin-3-ylacetamide
Identifiers:
SMILES:
CC(O)=N[C@H]1CCNC1
InChI:
InChI=1S/C6H12N2O/c1-5(9)8-6-2-3-7-4-6/h6-7H,2-4H2,1H3,(H,8,9)/t6-/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17499999999998 g/mol | RDKit | |
| 128.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CNCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c1-5(9)8-6-2-3-7-4-6/h6-7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDCCJUCOIKLZNM-LURJTMIESA-N | CAS Common Chemistry |
| Name | N-(3S)-3-Pyrrolidinylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 0.32470000000000004 | RDKit |
| Molar Refractivity | 37.0125 | RDKit |
