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Molecule
1,1-Dimethylethyl N-[(1R,2R)-1-(Hydroxymethyl)-2-(Phenylmethoxy)Propyl]Carbamate
CAS: 133565-43-2 · C16H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133565-43-2
- Molecular Formula
- C16H25NO4
- Molecular Mass
- 295.38 g/mol
Identifiers
CAS Registry Number
133565-43-2
SMILES
C[C@@H](OCc1ccccc1)[C@@H](CO)N=C(O)OC(C)(C)C
InChI Key
RXDBGDZAKNELGW-TZMCWYRMSA-N
InChI
InChI=1S/C16H25NO4/c1-12(20-11-13-8-6-5-7-9-13)14(10-18)17-15(19)21-16(2,3)4/h5-9,12,14,18H,10-11H2,1-4H3,(H,17,19)/t12-,14-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1R,2R)-1-(Hydroxymethyl)-2-(Phenylmethoxy)Propyl]Carbamate Synonym
- Carbamic acid, N-[(1R,2R)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethyl ester, [R-(R*,R*)]- Synonym
- Carbamic acid, [(1R,2R)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1R,2R)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]carbamate Synonym
- [(1R,2R)-2-Benzyloxy-1-(hydroxymethyl)propyl]carbamic acid tert-butyl ester Synonym
- tert-Butyl [(2R,3R)-3-(benzyloxy)-1-hydroxybutan-2-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.38 g/mol | CAS Common Chemistry |
| 295.379 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CO)C(OCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO4/c1-12(20-11-13-8-6-5-7-9-13)14(10-18)17-15(19)21-16(2,3)4/h5-9,12,14,18H,10-11H2,1-4H3,(H,17,19)/t12-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RXDBGDZAKNELGW-TZMCWYRMSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1R,2R)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.28 Ų | RDKit |
| LogP | 2.681700000000001 | RDKit |
| 2.6817 | RDKit | |
| Molar Refractivity | 82.46860000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 295.17835828 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 = 295.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25NO4.
