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Molecule
1,1-Dimethylethyl N-[(1S,3R)-3-Hydroxycyclopentyl]Carbamate
CAS: 167465-99-8 · C10H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 167465-99-8
- Molecular Formula
- C10H19NO3
- Molecular Mass
- 201.27 g/mol
Identifiers
CAS Registry Number
167465-99-8
SMILES
CC(C)(C)OC(O)=N[C@H]1CC[C@@H](O)C1
InChI Key
SBUKINULYZANSP-JGVFFNPUSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S,3R)-3-Hydroxycyclopentyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S,3R)-3-hydroxycyclopentyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (3-hydroxycyclopentyl)-, 1,1-dimethylethyl ester, (1S-cis)- Synonym
- Carbamic acid, [(1S,3R)-3-hydroxycyclopentyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate Synonym
- tert-Butyl ((1S,3R)-3-hydroxycyclopentyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.26599999999996 g/mol | RDKit | |
| 201.266 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 |
| 1.6289 | RDKit | |
| Molar Refractivity | 54.54760000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 201.136493468 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 = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO3.
