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

C13H16ClNO5S — CID 115971447

IUPACmethyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-3-4-12(10(14)5-8)21(18,19)15-7-9(16)6-11(15)13(17)20-2/h3-5,9,11,16H,6-7H2,1-2H3
InChIKeySSPGEDFYTKZIAE-UHFFFAOYSA-N
MW333.79 g/mol
LogP0.95
Rot. Bonds3

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

methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971447) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971447
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namemethyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-3-4-12(10(14)5-8)21(18,19)15-7-9(16)6-11(15)13(17)20-2/h3-5,9,11,16H,6-7H2,1-2H3
InChIKeySSPGEDFYTKZIAE-UHFFFAOYSA-N
XLogP0.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115576360
methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971433
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl 4-hydroxy-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 113444025
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305164
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124797707
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713710

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 115971447) is methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1Cl.
What is the InChIKey of methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SSPGEDFYTKZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-3-4-12(10(14)5-8)21(18,19)15-7-9(16)6-11(15)13(17)20-2/h3-5,9,11,16H,6-7H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 333.79 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).