tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate

C18H24N2O4S — CID 169104212

IUPACtert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(S(=O)(=O)c4ccccn4)(C2)C3)C1
InChIInChI=1S/C18H24N2O4S/c1-16(2,3)24-15(21)20-8-13(9-20)17-10-18(11-17,12-17)25(22,23)14-6-4-5-7-19-14/h4-7,13H,8-12H2,1-3H3
InChIKeyVNWKSWJUENEMJW-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate

tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate (PubChem CID 169104212) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate
PubChem CID169104212
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(S(=O)(=O)c4ccccn4)(C2)C3)C1
InChIInChI=1S/C18H24N2O4S/c1-16(2,3)24-15(21)20-8-13(9-20)17-10-18(11-17,12-17)25(22,23)14-6-4-5-7-19-14/h4-7,13H,8-12H2,1-3H3
InChIKeyVNWKSWJUENEMJW-UHFFFAOYSA-N
XLogP2.64
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate (CID 169104212) is tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C23CC(S(=O)(=O)c4ccccn4)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate?
The InChIKey is VNWKSWJUENEMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-16(2,3)24-15(21)20-8-13(9-20)17-10-18(11-17,12-17)25(22,23)14-6-4-5-7-19-14/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate?
tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-pyridin-2-ylsulfonyl-1-bicyclo[1.1.1]pentanyl)azetidine-1-carboxylate is sourced from PubChem (CID 169104212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).