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Molecule
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclopropanepropanoic Acid
CAS: 214750-76-2 · C21H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 214750-76-2
- Molecular Formula
- C21H21NO4
- Molecular Mass
- 351.40 g/mol
Identifiers
CAS Registry Number
214750-76-2
SMILES
O=C(O)[C@H](CC1CC1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
DRGUEWQZLABTFG-IBGZPJMESA-N
InChI
InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1
Names and Synonyms
- (Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Cyclopropanepropanoic Acid Synonym
- Cyclopropanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- Synonym
- (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclopropanepropanoic acid Synonym
- (2S)-3-Cyclopropyl-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid Synonym
- (2S)-3-Cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DRGUEWQZLABTFG-IBGZPJMESA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclopropanepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 3.982800000000003 | RDKit |
| 3.9828 | RDKit | |
| Molar Refractivity | 98.50160000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | 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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| 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.
