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Molecule
N-(3S)-3-Pyrrolidinylacetamide
CAS: 114636-31-6 · C6H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114636-31-6
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
114636-31-6
SMILES
CC(O)=N[C@H]1CCNC1
InChI Key
HDCCJUCOIKLZNM-LURJTMIESA-N
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
Names and Synonyms
- N-(3S)-3-Pyrrolidinylacetamide Synonym
- Acetamide, N-(3S)-3-pyrrolidinyl- Synonym
- Acetamide, N-3-pyrrolidinyl-, (S)- Synonym
- N-(3S)-3-Pyrrolidinylacetamide Synonym
- (3S)-(-)-3-Acetamidopyrrolidine Synonym
- (3S)-3-Acetamidopyrrolidine Synonym
- (S)-3-Acetamidopyrrolidine Synonym
- (S)-N-(Pyrrolidin-3-yl)ethanamide Synonym
- (S)-N-Pyrrolidin-3-ylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17499999999998 g/mol | RDKit | |
| 128.175 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 |
| 44.62 Ų | RDKit | |
| LogP | 0.32470000000000004 | RDKit |
| 0.3247 | RDKit | |
| Molar Refractivity | 37.0125 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
