4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C18H18N2O4S — CID 125151166

IUPAC4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)NCc2ccc(C(=O)O)cc2)[C@H]1c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-20-15(21)9-13(16(20)14-3-2-8-25-14)17(22)19-10-11-4-6-12(7-5-11)18(23)24/h2-8,13,16H,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyHYRUSRKILCBHAR-BBRMVZONSA-N
MW358.42 g/mol
LogP2.28
Rot. Bonds5

About 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 125151166) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID125151166
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)NCc2ccc(C(=O)O)cc2)[C@H]1c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-20-15(21)9-13(16(20)14-3-2-8-25-14)17(22)19-10-11-4-6-12(7-5-11)18(23)24/h2-8,13,16H,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyHYRUSRKILCBHAR-BBRMVZONSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 97457005
4-[[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119165542
(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 97456988
(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 2557865
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
1-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538089
2-[methyl-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119172352
2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
CID 125154369
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102
methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55732163
1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86974222
(2R,3R)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738303

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 125151166) is 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid is CN1C(=O)C[C@H](C(=O)NCc2ccc(C(=O)O)cc2)[C@H]1c1cccs1.
What is the InChIKey of 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HYRUSRKILCBHAR-BBRMVZONSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-20-15(21)9-13(16(20)14-3-2-8-25-14)17(22)19-10-11-4-6-12(7-5-11)18(23)24/h2-8,13,16H,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125151166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).