2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

C15H16ClFN2O4 — CID 120520365

IUPAC2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClFN2O4/c1-8(15(22)23)18(2)14(21)9-5-13(20)19(7-9)10-3-4-11(16)12(17)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,22,23)
InChIKeyOSSPAYXKFGEPGN-UHFFFAOYSA-N
MW342.75 g/mol
LogP1.76
Rot. Bonds4

About 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 120520365) has the molecular formula C15H16ClFN2O4 and a molecular weight of 342.75 g/mol. Its IUPAC name is 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID120520365
Molecular FormulaC15H16ClFN2O4
Molecular Weight342.75 g/mol
Exact Mass342.08
IUPAC Name2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClFN2O4/c1-8(15(22)23)18(2)14(21)9-5-13(20)19(7-9)10-3-4-11(16)12(17)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,22,23)
InChIKeyOSSPAYXKFGEPGN-UHFFFAOYSA-N
XLogP1.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209447
4-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120534750
1-(4-chlorophenyl)-N-methyl-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 87024320
(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 124591586
1-(3-chloro-4-fluorophenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17225348
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 3236644
N-methyl-5-oxo-N-propan-2-yl-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46705245
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209621
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (CID 120520365) is 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is OSSPAYXKFGEPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O4/c1-8(15(22)23)18(2)14(21)9-5-13(20)19(7-9)10-3-4-11(16)12(17)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 342.75 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 120520365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).