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Molecule
1,1-Dimethylethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate
CAS: 79069-14-0 · C10H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79069-14-0
- Molecular Formula
- C10H21NO3
- Molecular Mass
- 203.28 g/mol
Identifiers
CAS Registry Number
79069-14-0
SMILES
CC(C)[C@@H](CO)N=C(O)OC(C)(C)C
InChI Key
OOQRRYDVICNJGC-MRVPVSSYSA-N
InChI
InChI=1S/C10H21NO3/c1-7(2)8(6-12)11-9(13)14-10(3,4)5/h7-8,12H,6H2,1-5H3,(H,11,13)/t8-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate Systematic Name
- Carbamic acid, [1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate Synonym
- (1S)-N-(tert-Butoxycarbonyl)-1-isopropyl-2-hydroxyethylamine Synonym
- N-tert-Butoxycarbonyl-L-valinol Synonym
- N-tert-Butoxycarbonylo-(S)-valinol Synonym
- tert-Butyloxycarbonyl-(S)-valinol Synonym
- (S)-(-)-2-(tert-Butoxycarbonylamino)-3-methyl-1-butanol Synonym
- (2S)-2-[(tert-Butyloxycarbonyl)amino]-3-methylbutan-1-ol Synonym
- tert-Butyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate Synonym
- N-Boc-(S)-valinol Synonym
- (S)-tert-Butyl 1-hydroxy-3-methylbutan-2-ylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.28199999999998 g/mol | RDKit | |
| 203.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO3/c1-7(2)8(6-12)11-9(13)14-10(3,4)5/h7-8,12H,6H2,1-5H3,(H,11,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OOQRRYDVICNJGC-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| 62.05 Ų | RDKit | |
| LogP | 1.7324 | RDKit |
| Molar Refractivity | 56.61360000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 203.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 203.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H21NO3.
