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Molecule
1-(2-Pyrimidinyl)-4-Piperidinecarboxylic Acid
CAS: 303144-44-7 · C10H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 303144-44-7
- Molecular Formula
- C10H13N3O2
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
303144-44-7
SMILES
O=C(O)C1CCN(c2ncccn2)CC1
InChI Key
DYVXURZASBPYFR-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N3O2/c14-9(15)8-2-6-13(7-3-8)10-11-4-1-5-12-10/h1,4-5,8H,2-3,6-7H2,(H,14,15)
Names and Synonyms
- 1-(2-Pyrimidinyl)-4-Piperidinecarboxylic Acid Synonym
- 4-Piperidinecarboxylic acid, 1-(2-pyrimidinyl)- Synonym
- 1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid Synonym
- 1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.23300000000003 g/mol | RDKit | |
| 207.233 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(C2=NC=CC=N2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N3O2/c14-9(15)8-2-6-13(7-3-8)10-11-4-1-5-12-10/h1,4-5,8H,2-3,6-7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DYVXURZASBPYFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.32 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 0.7775999999999998 | RDKit |
| 0.7776 | RDKit | |
| 0.74 | chempirical lib | |
| Molar Refractivity | 54.604800000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 207.100776656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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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 = 207.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N3O2.
