methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C12H13ClFNO5S — CID 115576360

IUPACmethyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3
InChIKeyVEPOXVBCYJOALZ-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.78
Rot. Bonds3

About methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115576360) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115576360
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Namemethyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3
InChIKeyVEPOXVBCYJOALZ-UHFFFAOYSA-N
XLogP0.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971447
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971433
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 79000328
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842309
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
methyl 4-hydroxy-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 113444025
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 115576360) is methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VEPOXVBCYJOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3.
What are the key properties of methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115576360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).