3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid

C15H18FNO3 — CID 122065632

IUPAC3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC(c2ccc(F)cc2)CC1C
InChIInChI=1S/C15H18FNO3/c1-9-7-12(11-3-5-13(16)6-4-11)8-17(9)14(18)10(2)15(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,19,20)
InChIKeyJGQZDMKBOTZDKW-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.25
Rot. Bonds3

About 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 122065632) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID122065632
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC(c2ccc(F)cc2)CC1C
InChIInChI=1S/C15H18FNO3/c1-9-7-12(11-3-5-13(16)6-4-11)8-17(9)14(18)10(2)15(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,19,20)
InChIKeyJGQZDMKBOTZDKW-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
3-Oxo-3-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)propanoic acid
CID 118722890
(3S*,4S*)-1-[3-(4-fluorophenyl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72907793
3-[2-[(2,6-Difluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 118734962
Methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
CID 46086843
2-Methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
CID 122066644
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 164634332
rac-2-[(3R,4S)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid
CID 136583425
5-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]pent-4-enoic acid
CID 53835293
6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
CID 54024715
6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
CID 54024716
(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid
CID 57255905

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 122065632) is 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CC(c2ccc(F)cc2)CC1C.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is JGQZDMKBOTZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-7-12(11-3-5-13(16)6-4-11)8-17(9)14(18)10(2)15(19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).