tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate

C23H39N3O3 — CID 71127316

IUPACtert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
SMILESCOCCC(CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)C)C2)c1C1CC1
InChIInChI=1S/C23H39N3O3/c1-15(2)11-16-12-19(13-16)26-22(17-7-8-17)21(24-25-26)18(9-10-28-6)14-20(27)29-23(3,4)5/h15-19H,7-14H2,1-6H3
InChIKeyJLYDFQDSJNHQAH-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.00
Rot. Bonds10

About tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate

tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate (PubChem CID 71127316) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
PubChem CID71127316
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
SMILESCOCCC(CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)C)C2)c1C1CC1
InChIInChI=1S/C23H39N3O3/c1-15(2)11-16-12-19(13-16)26-22(17-7-8-17)21(24-25-26)18(9-10-28-6)14-20(27)29-23(3,4)5/h15-19H,7-14H2,1-6H3
InChIKeyJLYDFQDSJNHQAH-UHFFFAOYSA-N
XLogP5.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate?
The IUPAC name of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate (CID 71127316) is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate.
What is the SMILES notation for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate?
The canonical SMILES for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate is COCCC(CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)C)C2)c1C1CC1.
What is the InChIKey of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate?
The InChIKey is JLYDFQDSJNHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-15(2)11-16-12-19(13-16)26-22(17-7-8-17)21(24-25-26)18(9-10-28-6)14-20(27)29-23(3,4)5/h15-19H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate?
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate has a molecular weight of 405.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate is sourced from PubChem (CID 71127316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).