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Molecule
Carbamic Acid, N-[(1S)-2-Amino-1-Methylethyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 1229025-32-4 · C5H13ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1229025-32-4
- Molecular Formula
- C5H13ClN2O2
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
1229025-32-4
SMILES
COC(O)=N[C@@H](C)CN.Cl
InChI Key
DTVBZYSSZUCODC-WCCKRBBISA-N
InChI
InChI=1S/C5H12N2O2.ClH/c1-4(3-6)7-5(8)9-2;/h4H,3,6H2,1-2H3,(H,7,8);1H/t4-;/m0./s1
Names and Synonyms
- Carbamic Acid, N-[(1S)-2-Amino-1-Methylethyl]-, Methyl Ester, Hydrochloride (1:1) Synonym
- Carbamic acid, N-[(1S)-2-amino-1-methylethyl]-, methyl ester, hydrochloride (1:1) Synonym
- (S)-Methyl (1-aminopropan-2-yl)carbamate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.624 g/mol | RDKit | |
| 168.621 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)NC(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O2.ClH/c1-4(3-6)7-5(8)9-2;/h4H,3,6H2,1-2H3,(H,7,8);1H/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DTVBZYSSZUCODC-WCCKRBBISA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-[(1S)-2-amino-1-methylethyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 0.3158 | RDKit |
| Molar Refractivity | 42.83720000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 168.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13ClN2O2.
