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Molecule
Acpd
CAS: 39026-63-6 · C7H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39026-63-6
- Molecular Formula
- C7H11NO4
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
39026-63-6
SMILES
N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChI Key
YFYNOWXBIBKGHB-OHAROVNANA-N
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
Names and Synonyms
- Acpd Synonym
- 1,3-Cyclopentanedicarboxylic acid, 1-amino-, (1R,3S)-rel- Synonym
- 1,3-Cyclopentanedicarboxylic acid, 1-amino-, cis- Synonym
- rel-(1R,3S)-1-Amino-1,3-cyclopentanedicarboxylic acid Synonym
- cis-1-Amino-1,3-dicarboxycyclopentane Synonym
- trans-ACPD Synonym
- 1-Amino-trans-1,3-dicarboxycyclopentane Synonym
- 1-Amino-trans-1,3-cyclopentanedicarboxylic acid Synonym
- (±)-trans-1-Amino-1,3-dicarboxycyclopentane Synonym
- (±)-trans-1-Aminocyclopentyl-1,3-dicarboxylic acid Synonym
- (±)-1-Aminocyclopentane-trans-1,3-dicarboxylic acid Synonym
- trans-(±)-1-Amino-1,3-cyclopentanedicarboxylic acid Synonym
- (±)-trans-ACPD Synonym
- (±)-cis-1-Amino-1,3-dicarboxycyclopentane Synonym
- DL-cis-1-Amino-1,3-dicarboxycyclopentane Synonym
- NSC 27386 Synonym
- Trans-(±)-ACPD Synonym
- trans-1-Amino-1,3-cyclopentanedicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.17 g/mol | CAS Common Chemistry |
| 173.16799999999998 g/mol | RDKit | |
| 173.168 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ACPD | CAS Common Chemistry |
| 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 |
| ACPD | 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 |
| 100.62 Ų | RDKit | |
| LogP | -0.3468000000000002 | RDKit |
| -0.3468 | RDKit | |
| Molar Refractivity | 39.531000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 173.068807832 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 |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 173.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO4.
