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Molecule
Trans-4-[(Tert-Butoxycarbonyl)Amino]Cyclohexanecarboxylic Acid
CAS: 53292-89-0 · C12H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53292-89-0
- Molecular Formula
- C12H21NO4
- Molecular Mass
- 243.30 g/mol
Identifiers
CAS Registry Number
53292-89-0
SMILES
CC(C)(C)OC(O)=N[C@H]1CC[C@H](C(=O)O)CC1
InChI Key
KXMRDHPZQHAXML-KYZUINATNA-N
InChI
InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-
Names and Synonyms
- Trans-4-[(Tert-Butoxycarbonyl)Amino]Cyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, trans- Synonym
- trans-4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid Synonym
- trans-4-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]cyclohexanecarboxylic acid Synonym
- trans-4-(tert-Butoxycarbonylamino)cyclohexane-1-carboxylic acid Synonym
- trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid Synonym
- trans-4-[(tert-Butyloxycarbonyl)amino]cyclohexanecarboxylic acid Synonym
- trans-4-[(tert-Butoxycarbonyl)amino]cyclohexane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999994 g/mol | RDKit | |
| 243.303 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9- | CAS Common Chemistry |
| InChI Key | InChIKey=KXMRDHPZQHAXML-KYZUINATNA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.3589 | RDKit |
| 2.56 | chempirical lib | |
| Molar Refractivity | 64.28360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 243.147058152 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 |
|---|
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.
External Resources
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MW = 243.30 g/mol. Edit any field — others recompute live.
Related
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Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
CAS 53292-90-3
