2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid

C21H22FNO3 — CID 120692117

IUPAC2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCC1CC(c2ccccc2F)N(C(=O)CCc2ccccc2C(=O)O)C1
InChIInChI=1S/C21H22FNO3/c1-14-12-19(17-8-4-5-9-18(17)22)23(13-14)20(24)11-10-15-6-2-3-7-16(15)21(25)26/h2-9,14,19H,10-13H2,1H3,(H,25,26)
InChIKeyVMKUSVKGSSMYKA-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.07
Rot. Bonds5

About 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid

2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 120692117) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID120692117
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCC1CC(c2ccccc2F)N(C(=O)CCc2ccccc2C(=O)O)C1
InChIInChI=1S/C21H22FNO3/c1-14-12-19(17-8-4-5-9-18(17)22)23(13-14)20(24)11-10-15-6-2-3-7-16(15)21(25)26/h2-9,14,19H,10-13H2,1H3,(H,25,26)
InChIKeyVMKUSVKGSSMYKA-UHFFFAOYSA-N
XLogP4.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-oxopentanoate
CID 75507661
1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 71870624
1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119793843
3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]propanoic acid;hydrochloride
CID 167978691
1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 119793828
4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid
CID 124607869
1-[2-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]piperazin-2-one;hydrochloride
CID 122148268
N-[3-(dimethylamino)-3-oxopropyl]-2-(2-fluorophenyl)-4-methylpyrrolidine-1-carboxamide
CID 71868535
[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone
CID 124621907
[(2R,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124691859
[(2R,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 125135127
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid (CID 120692117) is 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid is CC1CC(c2ccccc2F)N(C(=O)CCc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is VMKUSVKGSSMYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14-12-19(17-8-4-5-9-18(17)22)23(13-14)20(24)11-10-15-6-2-3-7-16(15)21(25)26/h2-9,14,19H,10-13H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 355.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120692117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).