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

C19H28N4O2 — CID 170565812

IUPACtert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(Cc4nc(C5CC5)n[nH]4)(C2)C3)C1
InChIInChI=1S/C19H28N4O2/c1-17(2,3)25-16(24)23-7-13(8-23)19-9-18(10-19,11-19)6-14-20-15(22-21-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyBKABPBCTRYGOIE-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.26
Rot. Bonds4

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

tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (PubChem CID 170565812) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
PubChem CID170565812
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nametert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(Cc4nc(C5CC5)n[nH]4)(C2)C3)C1
InChIInChI=1S/C19H28N4O2/c1-17(2,3)25-16(24)23-7-13(8-23)19-9-18(10-19,11-19)6-14-20-15(22-21-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyBKABPBCTRYGOIE-UHFFFAOYSA-N
XLogP3.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-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
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 2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 144702992
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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (CID 170565812) is tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C23CC(Cc4nc(C5CC5)n[nH]4)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The InChIKey is BKABPBCTRYGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-17(2,3)25-16(24)23-7-13(8-23)19-9-18(10-19,11-19)6-14-20-15(22-21-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is sourced from PubChem (CID 170565812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).