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

C23H37N3O2 — CID 121340176

IUPACtert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
SMILESC=CCC(CC(=O)OC(C)(C)C)c1nnc(C2CC(CC(C)C)C2)n1C1CC1
InChIInChI=1S/C23H37N3O2/c1-7-8-17(14-20(27)28-23(4,5)6)21-24-25-22(26(21)19-9-10-19)18-12-16(13-18)11-15(2)3/h7,15-19H,1,8-14H2,2-6H3
InChIKeyPBYDFYHJWJCPKV-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.54
Rot. Bonds9

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

tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate (PubChem CID 121340176) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
PubChem CID121340176
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nametert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
SMILESC=CCC(CC(=O)OC(C)(C)C)c1nnc(C2CC(CC(C)C)C2)n1C1CC1
InChIInChI=1S/C23H37N3O2/c1-7-8-17(14-20(27)28-23(4,5)6)21-24-25-22(26(21)19-9-10-19)18-12-16(13-18)11-15(2)3/h7,15-19H,1,8-14H2,2-6H3
InChIKeyPBYDFYHJWJCPKV-UHFFFAOYSA-N
XLogP5.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate?
The IUPAC name of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate (CID 121340176) is tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate.
What is the SMILES notation for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate?
The canonical SMILES for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate is C=CCC(CC(=O)OC(C)(C)C)c1nnc(C2CC(CC(C)C)C2)n1C1CC1.
What is the InChIKey of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate?
The InChIKey is PBYDFYHJWJCPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-7-8-17(14-20(27)28-23(4,5)6)21-24-25-22(26(21)19-9-10-19)18-12-16(13-18)11-15(2)3/h7,15-19H,1,8-14H2,2-6H3.
What are the key properties of tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate?
tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate has a molecular weight of 387.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate is sourced from PubChem (CID 121340176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).