3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid

C20H31N3O4 — CID 121333628

IUPAC3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
SMILESCC(C)(C)CC1CC(c2nnn(C(CCC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyLDBCRSNWYSHDOA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.97
Rot. Bonds9

About 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid

3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid (PubChem CID 121333628) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
PubChem CID121333628
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
SMILESCC(C)(C)CC1CC(c2nnn(C(CCC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyLDBCRSNWYSHDOA-UHFFFAOYSA-N
XLogP3.97
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The IUPAC name of 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid (CID 121333628) is 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid.
What is the SMILES notation for 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The canonical SMILES for 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid is CC(C)(C)CC1CC(c2nnn(C(CCC(=O)O)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The InChIKey is LDBCRSNWYSHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid has a molecular weight of 377.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid is sourced from PubChem (CID 121333628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).