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Molecule
(S)-Piperazine-2-Carboxylic Acid
CAS: 147650-70-2 · C5H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147650-70-2
- Molecular Formula
- C5H10N2O2
- Molecular Mass
- 130.15 g/mol
Identifiers
CAS Registry Number
147650-70-2
SMILES
O=C(O)[C@@H]1CNCCN1
InChI Key
JSSXHAMIXJGYCS-BYPYZUCNSA-N
InChI
InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
Names and Synonyms
- (S)-Piperazine-2-Carboxylic Acid Common Name
- 2-Piperazinecarboxylic acid, (2S)- Synonym
- 2-Piperazinecarboxylic acid, (S)- Synonym
- (2S)-2-Piperazinecarboxylic acid Synonym
- 2(S)-Piperazine-2-carboxylic acid Synonym
- (S)-Piperazine-2-carboxylic acid Synonym
- (2S)-Piperazine-2-carboxylic acid Synonym
- (2S)-Piperazin-4-ium-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.15 g/mol | CAS Common Chemistry |
| 130.14700000000002 g/mol | RDKit | |
| 130.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (S)-Piperazine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.36 Ų | RDKit |
| LogP | -1.3675999999999995 | RDKit |
| -1.3676 | RDKit | |
| Molar Refractivity | 32.29619999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 130.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O2.
