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Molecule
1,1-Dimethylethyl N-[(1S,2R)-2-Hydroxy-3-[(2-Methylpropyl)Amino]-1-(Phenylmethyl)Propyl]Carbamate
CAS: 160232-08-6 · C19H32N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160232-08-6
- Molecular Formula
- C19H32N2O3
- Molecular Mass
- 336.48 g/mol
Identifiers
CAS Registry Number
160232-08-6
SMILES
CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C
InChI Key
NVEPLQDORJSXRO-DLBZAZTESA-N
InChI
InChI=1S/C19H32N2O3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23)/t16-,17+/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S,2R)-2-Hydroxy-3-[(2-Methylpropyl)Amino]-1-(Phenylmethyl)Propyl]Carbamate Synonym
- Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [R-(R*,S*)]- Synonym
- Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]carbamate Synonym
- tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-(isobutylamino)propyl]carbamate Synonym
- tert-Butyl [(2S,3R)-3-hydroxy-4-(isobutylamino)-1-phenylbutan-2-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.48 g/mol | CAS Common Chemistry |
| 336.4760000000001 g/mol | RDKit | |
| 336.476 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C(O)CNCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H32N2O3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23)/t16-,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVEPLQDORJSXRO-DLBZAZTESA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.08 Ų | RDKit |
| LogP | 2.933300000000001 | RDKit |
| 2.9333 | RDKit | |
| Molar Refractivity | 98.55030000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 336.241292884 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 = 336.48 g/mol. Edit any field — others recompute live.
