methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H17NO5S — CID 3866930

IUPACmethyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(18,19)15-9-3-4-13(15)14(17)20-2/h5-8,13H,3-4,9H2,1-2H3
InChIKeyZYBICGRKCJMBCL-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.22
Rot. Bonds4

About methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3866930) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3866930
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(18,19)15-9-3-4-13(15)14(17)20-2/h5-8,13H,3-4,9H2,1-2H3
InChIKeyZYBICGRKCJMBCL-UHFFFAOYSA-N
XLogP1.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 3866930) is methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZYBICGRKCJMBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(18,19)15-9-3-4-13(15)14(17)20-2/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3866930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).