2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid

C20H33N5O2 — CID 118163712

IUPAC2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCCC(c3n[nH]c(C4CC4)n3)C2)CCN1C(=O)O
InChIInChI=1S/C20H33N5O2/c1-20(2,3)16-11-15(8-10-25(16)19(26)27)24-9-4-5-14(12-24)18-21-17(22-23-18)13-6-7-13/h13-16H,4-12H2,1-3H3,(H,26,27)(H,21,22,23)
InChIKeyNXEYHHXOCKCIKV-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.42
Rot. Bonds3

About 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118163712) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118163712
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCCC(c3n[nH]c(C4CC4)n3)C2)CCN1C(=O)O
InChIInChI=1S/C20H33N5O2/c1-20(2,3)16-11-15(8-10-25(16)19(26)27)24-9-4-5-14(12-24)18-21-17(22-23-18)13-6-7-13/h13-16H,4-12H2,1-3H3,(H,26,27)(H,21,22,23)
InChIKeyNXEYHHXOCKCIKV-UHFFFAOYSA-N
XLogP3.42
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid (CID 118163712) is 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCCC(c3n[nH]c(C4CC4)n3)C2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NXEYHHXOCKCIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-20(2,3)16-11-15(8-10-25(16)19(26)27)24-9-4-5-14(12-24)18-21-17(22-23-18)13-6-7-13/h13-16H,4-12H2,1-3H3,(H,26,27)(H,21,22,23).
What are the key properties of 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 375.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118163712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).