(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid

C11H16N4O3 — CID 28789892

IUPAC(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCCC[C@@H]1C(=O)O)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-2-4-9(14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHGZVCSKNKZNFBY-DTWKUNHWSA-N
MW252.27 g/mol
LogP0.30
Rot. Bonds3

About (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid

(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 28789892) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID28789892
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCCC[C@@H]1C(=O)O)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-2-4-9(14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHGZVCSKNKZNFBY-DTWKUNHWSA-N
XLogP0.30
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid (CID 28789892) is (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid is C[C@@H](C(=O)N1CCCC[C@@H]1C(=O)O)n1cncn1.
What is the InChIKey of (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is HGZVCSKNKZNFBY-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-2-4-9(14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
(2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 28789892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).