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

C16H20FNO4 — CID 124688643

IUPAC3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2CCCC[C@@H]2CCC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-22-14-7-5-11(10-13(14)17)16(21)18-9-3-2-4-12(18)6-8-15(19)20/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyBORCJZXNYKICNH-GFCCVEGCSA-N
MW309.34 g/mol
LogP2.69
Rot. Bonds5

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

3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 124688643) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
PubChem CID124688643
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2CCCC[C@@H]2CCC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-22-14-7-5-11(10-13(14)17)16(21)18-9-3-2-4-12(18)6-8-15(19)20/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyBORCJZXNYKICNH-GFCCVEGCSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63766326
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid (CID 124688643) is 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid is COc1ccc(C(=O)N2CCCC[C@@H]2CCC(=O)O)cc1F.
What is the InChIKey of 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is BORCJZXNYKICNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-22-14-7-5-11(10-13(14)17)16(21)18-9-3-2-4-12(18)6-8-15(19)20/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid?
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124688643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).