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

C18H28IN3O2 — CID 134173388

IUPAC4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
SMILESCC(C)(C)CC1CC(n2nnc(C(I)CCC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H28IN3O2/c1-18(2,3)10-11-8-13(9-11)22-17(12-4-5-12)16(20-21-22)14(19)6-7-15(23)24/h11-14H,4-10H2,1-3H3,(H,23,24)
InChIKeyQNGNZCQMXDJQGU-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.88
Rot. Bonds7

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

4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid (PubChem CID 134173388) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid.

Molecular Properties

Compound Name4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
PubChem CID134173388
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Name4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
SMILESCC(C)(C)CC1CC(n2nnc(C(I)CCC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H28IN3O2/c1-18(2,3)10-11-8-13(9-11)22-17(12-4-5-12)16(20-21-22)14(19)6-7-15(23)24/h11-14H,4-10H2,1-3H3,(H,23,24)
InChIKeyQNGNZCQMXDJQGU-UHFFFAOYSA-N
XLogP4.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid?
The IUPAC name of 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid (CID 134173388) is 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid.
What is the SMILES notation for 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid?
The canonical SMILES for 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid is CC(C)(C)CC1CC(n2nnc(C(I)CCC(=O)O)c2C2CC2)C1.
What is the InChIKey of 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid?
The InChIKey is QNGNZCQMXDJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN3O2/c1-18(2,3)10-11-8-13(9-11)22-17(12-4-5-12)16(20-21-22)14(19)6-7-15(23)24/h11-14H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid?
4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid has a molecular weight of 445.35 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid is sourced from PubChem (CID 134173388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).