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Molecule
1-[(Fmoc)Amino]Cyclohexanecarboxylic Acid
CAS: 162648-54-6 · C22H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162648-54-6
- Molecular Formula
- C22H23NO4
- Molecular Mass
- 365.43 g/mol
Identifiers
CAS Registry Number
162648-54-6
SMILES
O=C(O)C1(N=C(O)OCC2c3ccccc3-c3ccccc32)CCCCC1
InChI Key
VCIVAWBKUQJNSX-UHFFFAOYSA-N
InChI
InChI=1S/C22H23NO4/c24-20(25)22(12-6-1-7-13-22)23-21(26)27-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19H,1,6-7,12-14H2,(H,23,26)(H,24,25)
Names and Synonyms
- 1-[(Fmoc)Amino]Cyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 1-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- Synonym
- 1-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclohexanecarboxylic acid Synonym
- 1-[(Fmoc)amino]cyclohexanecarboxylic acid Synonym
- 1-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)cyclohexane-1-carboxylic acid Synonym
- 1-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclohexane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.43 g/mol | CAS Common Chemistry |
| 365.42900000000026 g/mol | RDKit | |
| 365.429 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC4(C(=O)O)CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4/c24-20(25)22(12-6-1-7-13-22)23-21(26)27-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19H,1,6-7,12-14H2,(H,23,26)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=VCIVAWBKUQJNSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 1-[(Fmoc)amino]cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.517000000000004 | RDKit |
| 4.517 | RDKit | |
| Molar Refractivity | 103.18860000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 365.162708216 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 = 365.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H23NO4.
