2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid

C18H23FN2O4 — CID 120537896

IUPAC2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CC(=O)N(C)C1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H23FN2O4/c1-3-4-5-14(18(24)25)20-17(23)13-10-15(22)21(2)16(13)11-6-8-12(19)9-7-11/h6-9,13-14,16H,3-5,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyFKCIZFAOMOGWBZ-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.10
Rot. Bonds7

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

2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (PubChem CID 120537896) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
PubChem CID120537896
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CC(=O)N(C)C1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H23FN2O4/c1-3-4-5-14(18(24)25)20-17(23)13-10-15(22)21(2)16(13)11-6-8-12(19)9-7-11/h6-9,13-14,16H,3-5,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyFKCIZFAOMOGWBZ-UHFFFAOYSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10181236
(2S)-2-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]carbonyl}amino)-3-phenylpropanoic acid
CID 9951053
1-Benzyl-3-[2-(1-carboxy-nonylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456375
1-Benzyl-3-[2-(1-carboxy-4-methyl-pentylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456384
1-Benzyl-3-[2-(1-carboxy-nonylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456394
1-(5-Acetylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 44385470
2-[3-Carboxy-2-(2-{3-methyl-2-[3-methyl-2-(3-phenyl-propionylamino)-butyrylamino]-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 512991
2-[3-Carboxy-2-(2-{3-methyl-2-[2-(3-phenyl-propionylamino)-butyrylamino]-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 512997
2-{3-Carboxy-2-[2-(3-methyl-2-{3-methyl-2-[methyl-(3-phenyl-propionyl)-amino]-butyrylamino}-butyrylamino)-4-oxo-4-pyrrolidin-1-yl-butyrylamino]-propionylamino}-4-methyl-pentanoic acid
CID 513012
2-(3-Amino-2-oxo-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
CID 10335303
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201465
[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201482

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (CID 120537896) is 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)C1CC(=O)N(C)C1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The InChIKey is FKCIZFAOMOGWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-3-4-5-14(18(24)25)20-17(23)13-10-15(22)21(2)16(13)11-6-8-12(19)9-7-11/h6-9,13-14,16H,3-5,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 350.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120537896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).