methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C12H14ClNO5S — CID 4874841

IUPACmethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO5S/c1-19-12(16)11-6-9(15)7-14(11)20(17,18)10-4-2-8(13)3-5-10/h2-5,9,11,15H,6-7H2,1H3
InChIKeyJTWYPNOWQYYELW-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.64
Rot. Bonds3

About methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 4874841) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID4874841
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Namemethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO5S/c1-19-12(16)11-6-9(15)7-14(11)20(17,18)10-4-2-8(13)3-5-10/h2-5,9,11,15H,6-7H2,1H3
InChIKeyJTWYPNOWQYYELW-UHFFFAOYSA-N
XLogP0.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 4874841) is methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JTWYPNOWQYYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-19-12(16)11-6-9(15)7-14(11)20(17,18)10-4-2-8(13)3-5-10/h2-5,9,11,15H,6-7H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 319.77 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 4874841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).