2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid

C17H21ClN2O6S — CID 108800173

IUPAC2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C17H21ClN2O6S/c1-2-27(25,26)8-7-14(17(23)24)19-16(22)11-9-15(21)20(10-11)13-5-3-12(18)4-6-13/h3-6,11,14H,2,7-10H2,1H3,(H,19,22)(H,23,24)
InChIKeyUJMRQJLUUFSPRN-UHFFFAOYSA-N
MW416.88 g/mol
LogP1.09
Rot. Bonds8

About 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid

2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108800173) has the molecular formula C17H21ClN2O6S and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid
PubChem CID108800173
Molecular FormulaC17H21ClN2O6S
Molecular Weight416.88 g/mol
Exact Mass416.08
IUPAC Name2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C17H21ClN2O6S/c1-2-27(25,26)8-7-14(17(23)24)19-16(22)11-9-15(21)20(10-11)13-5-3-12(18)4-6-13/h3-6,11,14H,2,7-10H2,1H3,(H,19,22)(H,23,24)
InChIKeyUJMRQJLUUFSPRN-UHFFFAOYSA-N
XLogP1.09
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxypropanoic acid
CID 108800085
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
1-(4-chlorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 2844952
(3S)-1-(4-chlorophenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 774003
N-(1-aminohexan-2-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119668556
(3S)-1-(4-chlorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 774264
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650789
(3R)-1-(4-chlorophenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9391280
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
(3S)-N-(2-ethylsulfonylethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97156120
3-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249485
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid
CID 108791082

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid (CID 108800173) is 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)O.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is UJMRQJLUUFSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O6S/c1-2-27(25,26)8-7-14(17(23)24)19-16(22)11-9-15(21)20(10-11)13-5-3-12(18)4-6-13/h3-6,11,14H,2,7-10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid?
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 416.88 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108800173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).