ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate

C16H22N2O5S — CID 7286192

IUPACethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)15(19)17-11-13-5-4-10-18(13)24(21,22)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyVINRWHXTUBWKBZ-ZDUSSCGKSA-N
MW354.43 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate

ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate (PubChem CID 7286192) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
PubChem CID7286192
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)15(19)17-11-13-5-4-10-18(13)24(21,22)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyVINRWHXTUBWKBZ-ZDUSSCGKSA-N
XLogP0.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286054
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(2-methoxyphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222495
N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574844
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate (CID 7286192) is ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate?
The InChIKey is VINRWHXTUBWKBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-16(20)15(19)17-11-13-5-4-10-18(13)24(21,22)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate?
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate has a molecular weight of 354.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 7286192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).