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Molecule
(1S,3R)-3-Aminocyclopentanecarboxylic Acid
CAS: 71830-07-4 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71830-07-4
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
71830-07-4
SMILES
N[C@@H]1CC[C@H](C(=O)O)C1
InChI Key
MLLSSTJTARJLHK-CRCLSJGQSA-N
InChI
InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1
Names and Synonyms
- (1S,3R)-3-Aminocyclopentanecarboxylic Acid Synonym
- Cyclopentanecarboxylic acid, 3-amino-, (1S,3R)- Synonym
- Cyclopentanecarboxylic acid, 3-amino-, (1S-cis)- Synonym
- (1S,3R)-3-Aminocyclopentanecarboxylic acid Synonym
- (+)-cis-3-Aminocyclopentanecarboxylic acid Synonym
- (1S,3R)-3-Aminocyclopentanecarboxylic acid Synonym
- (1S,3R)-3-Aminocyclopentane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.15899999999996 g/mol | RDKit | |
| 129.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLLSSTJTARJLHK-CRCLSJGQSA-N | CAS Common Chemistry |
| Name | (1S,3R)-3-Aminocyclopentanecarboxylic 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 | 0.19839999999999985 | RDKit |
| 0.1984 | RDKit | |
| Molar Refractivity | 32.95219999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 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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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.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
