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Molecule
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclobutanepropanoic Acid
CAS: 478183-62-9 · C22H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 478183-62-9
- Molecular Formula
- C22H23NO4
- Molecular Mass
- 365.43 g/mol
Identifiers
CAS Registry Number
478183-62-9
SMILES
O=C(O)[C@H](CC1CCC1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
FOJRBUNCWCPLNH-FQEVSTJZSA-N
InChI
InChI=1S/C22H23NO4/c24-21(25)20(12-14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
Names and Synonyms
- (Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclobutanepropanoic Acid Synonym
- Cyclobutanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- Synonym
- (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclobutanepropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.43 g/mol | CAS Common Chemistry |
| 365.4290000000001 g/mol | RDKit | |
| 365.429 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4/c24-21(25)20(12-14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOJRBUNCWCPLNH-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclobutanepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.372900000000004 | RDKit |
| 4.3729 | RDKit | |
| Molar Refractivity | 103.11860000000006 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...
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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 = 365.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H23NO4.
