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Molecule
1,1-Dimethylethyl N-[Trans-4-(2-Hydroxyethyl)Cyclohexyl]Carbamate
CAS: 917342-29-1 · C13H25NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 917342-29-1
- Molecular Formula
- C13H25NO3
- Molecular Mass
- 243.35 g/mol
Identifiers
CAS Registry Number
917342-29-1
SMILES
CC(C)(C)OC(O)=N[C@H]1CC[C@H](CCO)CC1
InChI Key
KTNFSGIXLVLQNK-XYPYZODXNA-N
InChI
InChI=1/C13H25NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11-
Names and Synonyms
- 1,1-Dimethylethyl N-[Trans-4-(2-Hydroxyethyl)Cyclohexyl]Carbamate Synonym
- Carbamic acid, N-[trans-4-(2-hydroxyethyl)cyclohexyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate Synonym
- tert-Butyl [trans-4-(2-hydroxyethyl)cyclohexyl]carbamate Synonym
- trans-2-[4-[(tert-Butoxycarbonyl)amino]cyclohexyl]ethanol Synonym
- 2-[trans-4-[(N-tert-Butoxycarbonyl)amino]cyclohexyl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.35 g/mol | CAS Common Chemistry |
| 243.34699999999992 g/mol | RDKit | |
| 243.347 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCC(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C13H25NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11- | CAS Common Chemistry |
| InChI Key | InChIKey=KTNFSGIXLVLQNK-XYPYZODXNA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.6567000000000007 | RDKit |
| 2.6567 | RDKit | |
| Molar Refractivity | 68.35060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 243.18344366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 243.35 g/mol. Edit any field — others recompute live.
