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Trans-1-Amino-1,3-Cyclopentanedicarboxylic Acid
CAS: 39026-64-7 | C7H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39026-64-7
Molecular Formula:
C7H11NO4
Molecular Mass:
173.17 g/mol
Names and Synonyms:
Trans-1-Amino-1,3-Cyclopentanedicarboxylic Acid
1,3-Cyclopentanedicarboxylic acid, 1-amino-, (1R,3S)-rel-
1,3-Cyclopentanedicarboxylic acid, 1-amino-, cis-
rel-(1R,3S)-1-Amino-1,3-cyclopentanedicarboxylic acid
cis-1-Amino-1,3-dicarboxycyclopentane
trans-ACPD
1-Amino-trans-1,3-dicarboxycyclopentane
1-Amino-trans-1,3-cyclopentanedicarboxylic acid
(±)-trans-1-Amino-1,3-dicarboxycyclopentane
(±)-trans-1-Aminocyclopentyl-1,3-dicarboxylic acid
(±)-1-Aminocyclopentane-trans-1,3-dicarboxylic acid
trans-(±)-1-Amino-1,3-cyclopentanedicarboxylic acid
(±)-trans-ACPD
(±)-cis-1-Amino-1,3-dicarboxycyclopentane
DL-cis-1-Amino-1,3-dicarboxycyclopentane
NSC 27386
Trans-(±)-ACPD
trans-1-Amino-1,3-cyclopentanedicarboxylic acid
Identifiers:
SMILES:
N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChI:
InChI=1/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/s2
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 | 173.17 g/mol | CAS Common Chemistry |
| 173.16799999999998 g/mol | RDKit | |
| 173.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(N)(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFYNOWXBIBKGHB-OHAROVNANA-N | CAS Common Chemistry |
| Name | trans-1-Amino-1,3-cyclopentanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| LogP | -0.3468000000000002 | RDKit |
| Molar Refractivity | 39.531000000000006 | RDKit |
