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1,1-Dimethylethyl N-[(1S,3R)-3-Hydroxycyclopentyl]Carbamate
CAS: 167465-99-8 | C10H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
167465-99-8
Molecular Formula:
C10H19NO3
Molecular Mass:
201.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(1S,3R)-3-Hydroxycyclopentyl]Carbamate
Carbamic acid, N-[(1S,3R)-3-hydroxycyclopentyl]-, 1,1-dimethylethyl ester
Carbamic acid, (3-hydroxycyclopentyl)-, 1,1-dimethylethyl ester, (1S-cis)-
Carbamic acid, [(1S,3R)-3-hydroxycyclopentyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate
tert-Butyl ((1S,3R)-3-hydroxycyclopentyl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H]1CC[C@@H](O)C1
InChI:
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.26599999999996 g/mol | RDKit | |
| 201.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBUKINULYZANSP-JGVFFNPUSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 1.6288999999999998 | RDKit |
| Molar Refractivity | 54.54760000000004 | RDKit |
