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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 Weight:
128.17499999999998 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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.17499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 44.620000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.32470000000000004 | RDKit |
| molecular_mass | 128.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC1CNCC1)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=HDCCJUCOIKLZNM-LURJTMIESA-N None | Legacy Database |
| cas-name | N-(3S)-3-Pyrrolidinylacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.0125 | RDKit |
