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

C14H14ClFN2O4 — CID 120525907

IUPAC(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1)C(=O)O
InChIInChI=1S/C14H14ClFN2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)9-2-3-10(15)11(16)5-9/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8?/m0/s1
InChIKeySSUUCPZJJBOKII-JAMMHHFISA-N
MW328.73 g/mol
LogP1.42
Rot. Bonds4

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

(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 120525907) has the molecular formula C14H14ClFN2O4 and a molecular weight of 328.73 g/mol. Its IUPAC name is (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID120525907
Molecular FormulaC14H14ClFN2O4
Molecular Weight328.73 g/mol
Exact Mass328.06
IUPAC Name(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1)C(=O)O
InChIInChI=1S/C14H14ClFN2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)9-2-3-10(15)11(16)5-9/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8?/m0/s1
InChIKeySSUUCPZJJBOKII-JAMMHHFISA-N
XLogP1.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

4-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120534750
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 124591586
(2R)-2-[[(2R)-2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 133269506
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 120520365
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
2-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119224981
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 108791060
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513243
(2R)-2-[[5-oxo-1-(4-propylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119370329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 120525907) is (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is SSUUCPZJJBOKII-JAMMHHFISA-N. The full InChI is InChI=1S/C14H14ClFN2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)9-2-3-10(15)11(16)5-9/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 328.73 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120525907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).