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Molecule
(Αs)-Α-[[(Phenylmethoxy)Carbonyl]Amino]Cyclohexaneacetic Acid
CAS: 69901-75-3 · C16H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69901-75-3
- Molecular Formula
- C16H21NO4
- Molecular Mass
- 291.35 g/mol
Identifiers
CAS Registry Number
69901-75-3
SMILES
O=C(O)[C@@H](N=C(O)OCc1ccccc1)C1CCCCC1
InChI Key
CUSYTUPJAYLNFQ-AWEZNQCLSA-N
InChI
InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1
Names and Synonyms
- (Αs)-Α-[[(Phenylmethoxy)Carbonyl]Amino]Cyclohexaneacetic Acid Systematic Name
- Cyclohexaneacetic acid, α-[[(phenylmethoxy)carbonyl]amino]-, (αS)- Synonym
- Cyclohexaneacetic acid, α-[[(phenylmethoxy)carbonyl]amino]-, (S)- Synonym
- (αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid Synonym
- (2S)-2-Cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid Synonym
- (S)-2-(((Benzyloxy)carbonyl)amino)-2-cyclohexylaceticacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.35 g/mol | CAS Common Chemistry |
| 291.3470000000001 g/mol | RDKit | |
| 291.347 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUSYTUPJAYLNFQ-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.1507000000000023 | RDKit |
| 3.1507 | RDKit | |
| Molar Refractivity | 79.29360000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 291.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 291.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21NO4.
