tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate

C20H23NO4S — CID 162745981

IUPACtert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-13-16(14-21)15-9-11-18(12-10-15)26(23,24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3
InChIKeyHCLAZJACLMWLOT-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate (PubChem CID 162745981) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
PubChem CID162745981
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nametert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-13-16(14-21)15-9-11-18(12-10-15)26(23,24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3
InChIKeyHCLAZJACLMWLOT-UHFFFAOYSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate (CID 162745981) is tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate?
The InChIKey is HCLAZJACLMWLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-13-16(14-21)15-9-11-18(12-10-15)26(23,24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 162745981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).