3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid

C16H20FNO3 — CID 97161540

IUPAC3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCC[C@H](CCC(=O)O)C2)c(F)c1
InChIInChI=1S/C16H20FNO3/c1-11-4-6-13(14(17)9-11)16(21)18-8-2-3-12(10-18)5-7-15(19)20/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyFGMCKYRTROVLOE-GFCCVEGCSA-N
MW293.34 g/mol
LogP2.85
Rot. Bonds4

About 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid

3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 97161540) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
PubChem CID97161540
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCC[C@H](CCC(=O)O)C2)c(F)c1
InChIInChI=1S/C16H20FNO3/c1-11-4-6-13(14(17)9-11)16(21)18-8-2-3-12(10-18)5-7-15(19)20/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyFGMCKYRTROVLOE-GFCCVEGCSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
(2,4-dimethylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62373006

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid (CID 97161540) is 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid is Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)O)C2)c(F)c1.
What is the InChIKey of 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is FGMCKYRTROVLOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11-4-6-13(14(17)9-11)16(21)18-8-2-3-12(10-18)5-7-15(19)20/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid?
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 97161540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).