2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

C17H22N2O4 — CID 119209621

IUPAC2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCc1cccc(N2CC(C(=O)N(C)C(C)C(=O)O)CC2=O)c1C
InChIInChI=1S/C17H22N2O4/c1-10-6-5-7-14(11(10)2)19-9-13(8-15(19)20)16(21)18(4)12(3)17(22)23/h5-7,12-13H,8-9H2,1-4H3,(H,22,23)
InChIKeySFWUFSWYJWRTPR-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.59
Rot. Bonds4

About 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 119209621) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID119209621
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCc1cccc(N2CC(C(=O)N(C)C(C)C(=O)O)CC2=O)c1C
InChIInChI=1S/C17H22N2O4/c1-10-6-5-7-14(11(10)2)19-9-13(8-15(19)20)16(21)18(4)12(3)17(22)23/h5-7,12-13H,8-9H2,1-4H3,(H,22,23)
InChIKeySFWUFSWYJWRTPR-UHFFFAOYSA-N
XLogP1.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209447
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238624
N-(2-amino-2-oxoethyl)-1-(2,3-dimethylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 112794097
(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 97324448
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 35509762
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51970288
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 56777831
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (CID 119209621) is 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is Cc1cccc(N2CC(C(=O)N(C)C(C)C(=O)O)CC2=O)c1C.
What is the InChIKey of 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is SFWUFSWYJWRTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-6-5-7-14(11(10)2)19-9-13(8-15(19)20)16(21)18(4)12(3)17(22)23/h5-7,12-13H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119209621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).