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Molecule
(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Hexenoic Acid
CAS: 270263-04-2 · C21H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270263-04-2
- Molecular Formula
- C21H21NO4
- Molecular Mass
- 351.40 g/mol
Identifiers
CAS Registry Number
270263-04-2
SMILES
C=CC[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
SVCMPCVPSYAVJO-AWEZNQCLSA-N
InChI
InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
Names and Synonyms
- (3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Hexenoic Acid Systematic Name
- 5-Hexenoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (3S)- Synonym
- (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.40 g/mol | CAS Common Chemistry |
| 351.4020000000001 g/mol | RDKit | |
| 351.402 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SVCMPCVPSYAVJO-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.148900000000003 | RDKit |
| 4.1489 | RDKit | |
| Molar Refractivity | 100.59160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 351.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 351.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21NO4.
