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(1S,3R)-3-Aminocyclopentanecarboxylic Acid
CAS: 71830-07-4 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71830-07-4
Molecular Formula:
C6H11NO2
Molecular Mass:
129.16 g/mol
Names and Synonyms:
(1S,3R)-3-Aminocyclopentanecarboxylic Acid
Cyclopentanecarboxylic acid, 3-amino-, (1S,3R)-
Cyclopentanecarboxylic acid, 3-amino-, (1S-cis)-
(1S,3R)-3-Aminocyclopentanecarboxylic acid
(+)-cis-3-Aminocyclopentanecarboxylic acid
(1S,3R)-3-Aminocyclopentanecarboxylic acid
(1S,3R)-3-Aminocyclopentane-1-carboxylic acid
Identifiers:
SMILES:
N[C@@H]1CC[C@H](C(=O)O)C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.15899999999996 g/mol | RDKit | |
| 129.078978592 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 |
| LogP | 0.19839999999999985 | RDKit |
| Molar Refractivity | 32.95219999999999 | RDKit |
