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Molecule
1,1-Dimethylethyl N-[(1S,2S)-3-Chloro-2-Hydroxy-1-(Phenylmethyl)Propyl]Carbamate
CAS: 165727-45-7 · C15H22ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 165727-45-7
- Molecular Formula
- C15H22ClNO3
- Molecular Mass
- 299.80 g/mol
Identifiers
CAS Registry Number
165727-45-7
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@H](O)CCl
InChI Key
GFGQSTIUFXHAJS-QWHCGFSZSA-N
InChI
InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S,2S)-3-Chloro-2-Hydroxy-1-(Phenylmethyl)Propyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [S-(R*,R*)]- Synonym
- Carbamic acid, [(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate Synonym
- (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1-chloro-2-hydroxy-4-phenylbutane Synonym
- (2S,3S)-3-(tert-Butoxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane Synonym
- (2S,3S)-N-tert-Butoxycarbonyl-3-amino-1-chloro-2-hydroxy-4-phenylbutane Synonym
- [(1S)-1-((1S)-2-Chloro-1-hydroxyethyl)-2-phenylethyl]carbamic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.80 g/mol | CAS Common Chemistry |
| 299.798 g/mol | RDKit | |
| 299.795 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFGQSTIUFXHAJS-QWHCGFSZSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.9265000000000017 | RDKit |
| 2.9265 | RDKit | |
| Molar Refractivity | 81.56260000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 299.128821244 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.
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MW = 299.80 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22ClNO3.
