(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid

C11H16N4O3 — CID 28789785

IUPAC(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C11H16N4O3/c16-10(3-5-15-8-12-7-13-15)14-4-1-2-9(6-14)11(17)18/h7-9H,1-6H2,(H,17,18)/t9-/m0/s1
InChIKeyNMUGKSBMFBSUGE-VIFPVBQESA-N
MW252.27 g/mol
LogP-0.01
Rot. Bonds4

About (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 28789785) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID28789785
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C11H16N4O3/c16-10(3-5-15-8-12-7-13-15)14-4-1-2-9(6-14)11(17)18/h7-9H,1-6H2,(H,17,18)/t9-/m0/s1
InChIKeyNMUGKSBMFBSUGE-VIFPVBQESA-N
XLogP-0.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid (CID 28789785) is (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is NMUGKSBMFBSUGE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(3-5-15-8-12-7-13-15)14-4-1-2-9(6-14)11(17)18/h7-9H,1-6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 28789785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).