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

C20H28N4O3 — CID 175981557

IUPACtert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C23CC(Cc4nc(C5CC5)n[nH]4)(C2)C3)C1
InChIInChI=1S/C20H28N4O3/c1-18(2,3)27-17(26)24-7-13(8-24)15(25)20-9-19(10-20,11-20)6-14-21-16(23-22-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,21,22,23)
InChIKeyKOWIMSNTVBYCSN-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.83
Rot. Bonds5

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

tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate (PubChem CID 175981557) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
PubChem CID175981557
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C23CC(Cc4nc(C5CC5)n[nH]4)(C2)C3)C1
InChIInChI=1S/C20H28N4O3/c1-18(2,3)27-17(26)24-7-13(8-24)15(25)20-9-19(10-20,11-20)6-14-21-16(23-22-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,21,22,23)
InChIKeyKOWIMSNTVBYCSN-UHFFFAOYSA-N
XLogP2.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.83
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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate (CID 175981557) is tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)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]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is KOWIMSNTVBYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-18(2,3)27-17(26)24-7-13(8-24)15(25)20-9-19(10-20,11-20)6-14-21-16(23-22-14)12-4-5-12/h12-13H,4-11H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 175981557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).