2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

C17H21FN2O4 — CID 120513243

IUPAC2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(N2CC(C(=O)NC(C(=O)O)C(C)C)CC2=O)ccc1F
InChIInChI=1S/C17H21FN2O4/c1-9(2)15(17(23)24)19-16(22)11-7-14(21)20(8-11)12-4-5-13(18)10(3)6-12/h4-6,9,11,15H,7-8H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyBSCJUULPBLFKIT-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.71
Rot. Bonds5

About 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 120513243) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID120513243
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(N2CC(C(=O)NC(C(=O)O)C(C)C)CC2=O)ccc1F
InChIInChI=1S/C17H21FN2O4/c1-9(2)15(17(23)24)19-16(22)11-7-14(21)20(8-11)12-4-5-13(18)10(3)6-12/h4-6,9,11,15H,7-8H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyBSCJUULPBLFKIT-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 7631566
1-(4-fluoro-3-methylphenyl)-N-(4-hydroxy-2-methylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021375
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-(4-fluoro-3-methylphenyl)-N-(2-hydroxypentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021602
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
1-(4-fluoro-3-methylphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 110022001
1-(4-fluoro-3-methylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 110021472
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531702
N-butan-2-yl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082340
(3S)-N-[(2S)-butan-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393073

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 120513243) is 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is Cc1cc(N2CC(C(=O)NC(C(=O)O)C(C)C)CC2=O)ccc1F.
What is the InChIKey of 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BSCJUULPBLFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-9(2)15(17(23)24)19-16(22)11-7-14(21)20(8-11)12-4-5-13(18)10(3)6-12/h4-6,9,11,15H,7-8H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 336.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).