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Molecule
(1R,4S)-4-Aminocyclopent-2-Ene-1-Carboxylic Acid
CAS: 134003-04-6 · C6H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134003-04-6
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
134003-04-6
SMILES
N[C@@H]1C=C[C@H](C(=O)O)C1
InChI Key
VTCHZFWYUPZZKL-CRCLSJGQSA-N
InChI
InChI=1S/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1-2,4-5H,3,7H2,(H,8,9)/t4-,5+/m0/s1
Names and Synonyms
- (1R,4S)-4-Aminocyclopent-2-Ene-1-Carboxylic Acid Synonym
- 2-Cyclopentene-1-carboxylic acid, 4-amino-, (1R,4S)- Synonym
- 2-Cyclopentene-1-carboxylic acid, 4-amino-, (1R-cis)- Synonym
- (1R,4S)-4-Amino-2-cyclopentene-1-carboxylic acid Synonym
- (1R,4S)-4-Aminocyclopent-2-enecarboxylic acid Synonym
- (1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid Synonym
- (1R,4S)-4-Amino-2-cyclopentene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.143 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C=CC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1-2,4-5H,3,7H2,(H,8,9)/t4-,5+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTCHZFWYUPZZKL-CRCLSJGQSA-N | CAS Common Chemistry |
| Name | (1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.025600000000000345 | RDKit |
| -0.0256 | RDKit | |
| Molar Refractivity | 32.8582 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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.
External Resources
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MW = 127.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO2.
