tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

C18H26N4O2 — CID 170565745

IUPACtert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5CC5)n4)(C2)C3)C1
InChIInChI=1S/C18H26N4O2/c1-16(2,3)24-15(23)22-6-12(7-22)17-8-18(9-17,10-17)14-19-13(20-21-14)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyPXACPLCCUVCTET-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (PubChem CID 170565745) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
PubChem CID170565745
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5CC5)n4)(C2)C3)C1
InChIInChI=1S/C18H26N4O2/c1-16(2,3)24-15(23)22-6-12(7-22)17-8-18(9-17,10-17)14-19-13(20-21-14)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyPXACPLCCUVCTET-UHFFFAOYSA-N
XLogP2.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565716
3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
CID 174209042
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
CID 175981564
tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 123973139
tert-butyl 6-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169104515
tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104613
tert-butyl 6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104671
tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate
CID 169104710
tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (CID 170565745) is tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5CC5)n4)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The InChIKey is PXACPLCCUVCTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-16(2,3)24-15(23)22-6-12(7-22)17-8-18(9-17,10-17)14-19-13(20-21-14)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is sourced from PubChem (CID 170565745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).