methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate

C14H17NO5S — CID 11472404

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10-3-5-12(6-4-10)21(18,19)15-8-7-11(14(15)17)9-13(16)20-2/h3-6,11H,7-9H2,1-2H3
InChIKeyBMWWQAVVTLXYQU-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate (PubChem CID 11472404) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate
PubChem CID11472404
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10-3-5-12(6-4-10)21(18,19)15-8-7-11(14(15)17)9-13(16)20-2/h3-6,11H,7-9H2,1-2H3
InChIKeyBMWWQAVVTLXYQU-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
N-Tosyl-l-proline methyl ester
CID 6542883
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 6-methylidene-1-(4-methylphenyl)sulfonyl-2-oxoazepane-4-carboxylate
CID 44195337
Methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
[1-(4-Methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate
CID 86056376
Ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
CID 101100984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate (CID 11472404) is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate is COC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is BMWWQAVVTLXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-3-5-12(6-4-10)21(18,19)15-8-7-11(14(15)17)9-13(16)20-2/h3-6,11H,7-9H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 311.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 11472404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).