Back to Search
Molecule
1,1-Dimethylethyl N-[(1S)-3-Methyl-1-[[(2R)-2-Methyl-2-Oxiranyl]Carbonyl]Butyl]Carbamate
CAS: 247068-82-2 · C14H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 247068-82-2
- Molecular Formula
- C14H25NO4
- Molecular Mass
- 271.36 g/mol
Identifiers
CAS Registry Number
247068-82-2
SMILES
CC(C)C[C@H](N=C(O)OC(C)(C)C)C(=O)[C@@]1(C)CO1
InChI Key
DDMPMIMTLBGEHT-IINYFYTJSA-N
InChI
InChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-18-14)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,15,17)/t10-,14+/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S)-3-Methyl-1-[[(2R)-2-Methyl-2-Oxiranyl]Carbonyl]Butyl]Carbamate Synonym
- Carbamic acid, N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [(1S)-3-methyl-1-[[(2R)-2-methyloxiranyl]carbonyl]butyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]carbamate Synonym
- (2R)-2-[(2S)-2-(tert-Butoxycarbonylamino)-4-methylpentanoyl]-2-methyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.36 g/mol | CAS Common Chemistry |
| 271.35699999999997 g/mol | RDKit | |
| 271.357 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)C1(OC1)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-18-14)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,15,17)/t10-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDMPMIMTLBGEHT-IINYFYTJSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.42 Ų | RDKit |
| 68.12 Ų | chempirical lib | |
| LogP | 2.488200000000001 | RDKit |
| 2.4882 | RDKit | |
| Molar Refractivity | 73.50880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 271.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 271.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H25NO4.
