ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate

C12H14FNO4S — CID 3723592

IUPACethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO4S/c1-2-18-12(15)9-7-14(8-9)19(16,17)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeySZPXHIDJDTWEJH-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.01
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate

ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate (PubChem CID 3723592) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate
PubChem CID3723592
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Nameethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO4S/c1-2-18-12(15)9-7-14(8-9)19(16,17)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeySZPXHIDJDTWEJH-UHFFFAOYSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate
CID 162365500
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1-(benzenesulfonyl)azetidine-3-carboxylate
CID 3723590
Ethyl 3-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 134834997
Methyl 3-[benzenesulfonyl(methyl)amino]propanoate
CID 40165731
1-(4-Fluorobenzenesulfonyl)azetidine-3-carboxylic acid
CID 3766327
ethyl 2-(4-fluoro-N-methylphenylsulfonamido)acetate
CID 54943122
6-((4-Fluorophenyl)sulfonyl)-2-oxa-6-azaspiro[3.3]heptane
CID 59326530
1-(3-Fluorophenyl)sulfonylazetidine-3-carboxylic acid
CID 62707117
Ethyl 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluorobutanoate
CID 87793102
[(4-Fluoro-benzenesulfonyl)-oxetan-3-ylmethyl-amino]-acetic acid methyl ester
CID 118222651
[(4-Fluoro-benzenesulfonyl)-oxetan-3-ylmethyl-amino]-acetic acid
CID 118222713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate (CID 3723592) is ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate?
The InChIKey is SZPXHIDJDTWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-2-18-12(15)9-7-14(8-9)19(16,17)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate?
ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 3723592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).