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

C22H37N3O3 — CID 71127315

IUPACtert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate
SMILESCC(C)CC1CC(n2nnc(C(CCO)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H37N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h14-18,26H,6-13H2,1-5H3
InChIKeyCCLQXNNSJGEHHU-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.35
Rot. Bonds9

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

tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate (PubChem CID 71127315) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate
PubChem CID71127315
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate
SMILESCC(C)CC1CC(n2nnc(C(CCO)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H37N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h14-18,26H,6-13H2,1-5H3
InChIKeyCCLQXNNSJGEHHU-UHFFFAOYSA-N
XLogP4.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-hydroxypentanoate?
The IUPAC name of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate (CID 71127315) is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate.
What is the SMILES notation for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate?
The canonical SMILES for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate is CC(C)CC1CC(n2nnc(C(CCO)CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate?
The InChIKey is CCLQXNNSJGEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h14-18,26H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate?
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate has a molecular weight of 391.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 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-hydroxypentanoate is sourced from PubChem (CID 71127315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).