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

C16H19ClN2O4 — CID 120977684

IUPAC2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(C)C1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-3-16(15(22)23,11-4-6-12(17)7-5-11)18-14(21)10-8-13(20)19(2)9-10/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyLQDDUTOHEIJNHP-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.62
Rot. Bonds5

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

2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid (PubChem CID 120977684) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
PubChem CID120977684
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(C)C1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-3-16(15(22)23,11-4-6-12(17)7-5-11)18-14(21)10-8-13(20)19(2)9-10/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyLQDDUTOHEIJNHP-UHFFFAOYSA-N
XLogP1.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 79807238
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118751
N-(1-hydroxy-2-phenylpropan-2-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 105058823
2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
(3S)-N-[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 99779309
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid (CID 120977684) is 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid is CCC(NC(=O)C1CC(=O)N(C)C1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid?
The InChIKey is LQDDUTOHEIJNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-3-16(15(22)23,11-4-6-12(17)7-5-11)18-14(21)10-8-13(20)19(2)9-10/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid?
2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid has a molecular weight of 338.79 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120977684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).