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Molecule
1,1-Dimethylethyl N-[(1R)-3-Hydroxy-1-(Hydroxymethyl)Propyl]Carbamate
CAS: 397246-14-9 · C9H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 397246-14-9
- Molecular Formula
- C9H19NO4
- Molecular Mass
- 205.25 g/mol
Identifiers
CAS Registry Number
397246-14-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CO)CCO
InChI Key
KLRRFBSWOIUAHZ-SSDOTTSWSA-N
InChI
InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1R)-3-Hydroxy-1-(Hydroxymethyl)Propyl]Carbamate Synonym
- Carbamic acid, N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate Synonym
- (2R)-(tert-Butoxycarbonylamino)butane-1,4-diol Synonym
- (R)-tert-Butyl (1,4-dihydroxybutan-2-yl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.25 g/mol | CAS Common Chemistry |
| 205.25399999999996 g/mol | RDKit | |
| 205.254 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLRRFBSWOIUAHZ-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 64-68 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 0.45879999999999993 | RDKit |
| 0.4588 | RDKit | |
| Molar Refractivity | 53.478400000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 205.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 205.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H19NO4.
