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

C19H26N4O3 — CID 175981554

IUPACtert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C23CC(c4n[nH]c(C5CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H26N4O3/c1-17(2,3)26-16(25)23-6-12(7-23)13(24)18-8-19(9-18,10-18)15-20-14(21-22-15)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,20,21,22)
InChIKeyWRJFWTYZHSITLB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.54
Rot. Bonds4

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

tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate (PubChem CID 175981554) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
PubChem CID175981554
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C23CC(c4n[nH]c(C5CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H26N4O3/c1-17(2,3)26-16(25)23-6-12(7-23)13(24)18-8-19(9-18,10-18)15-20-14(21-22-15)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,20,21,22)
InChIKeyWRJFWTYZHSITLB-UHFFFAOYSA-N
XLogP2.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate (CID 175981554) is tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)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)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is WRJFWTYZHSITLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-17(2,3)26-16(25)23-6-12(7-23)13(24)18-8-19(9-18,10-18)15-20-14(21-22-15)11-4-5-11/h11-12H,4-10H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 175981554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).