methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C13H16ClNO4S — CID 47305549

IUPACmethyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-3-4-12(11(14)7-9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyBCHYVJNKQZGQRO-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.83
Rot. Bonds3

About methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47305549) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47305549
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-3-4-12(11(14)7-9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyBCHYVJNKQZGQRO-UHFFFAOYSA-N
XLogP1.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 47305549) is methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1.
What is the InChIKey of methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is BCHYVJNKQZGQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-3-4-12(11(14)7-9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 47305549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).