3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid

C18H27N3O3 — CID 89286682

IUPAC3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
SMILESCC(C)CC1CC(n2nnc(C(CC=O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H27N3O3/c1-11(2)7-12-8-15(9-12)21-18(13-3-4-13)17(19-20-21)14(5-6-22)10-16(23)24/h6,11-15H,3-5,7-10H2,1-2H3,(H,23,24)
InChIKeySITHRTKKIVDMAE-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.30
Rot. Bonds9

About 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid

3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid (PubChem CID 89286682) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
PubChem CID89286682
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
SMILESCC(C)CC1CC(n2nnc(C(CC=O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H27N3O3/c1-11(2)7-12-8-15(9-12)21-18(13-3-4-13)17(19-20-21)14(5-6-22)10-16(23)24/h6,11-15H,3-5,7-10H2,1-2H3,(H,23,24)
InChIKeySITHRTKKIVDMAE-UHFFFAOYSA-N
XLogP3.30
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid?
The IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid (CID 89286682) is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid is CC(C)CC1CC(n2nnc(C(CC=O)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid?
The InChIKey is SITHRTKKIVDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(2)7-12-8-15(9-12)21-18(13-3-4-13)17(19-20-21)14(5-6-22)10-16(23)24/h6,11-15H,3-5,7-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid?
3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid is sourced from PubChem (CID 89286682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).