3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid

C16H21F2NO3 — CID 74244025

IUPAC3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
SMILESCOc1c(F)ccc(CN2CCCC(CCC(=O)O)C2)c1F
InChIInChI=1S/C16H21F2NO3/c1-22-16-13(17)6-5-12(15(16)18)10-19-8-2-3-11(9-19)4-7-14(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyLKFULEZYBGGUBT-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.05
Rot. Bonds6

About 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid

3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 74244025) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
PubChem CID74244025
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
SMILESCOc1c(F)ccc(CN2CCCC(CCC(=O)O)C2)c1F
InChIInChI=1S/C16H21F2NO3/c1-22-16-13(17)6-5-12(15(16)18)10-19-8-2-3-11(9-19)4-7-14(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyLKFULEZYBGGUBT-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520
3-[(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 25280715
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 95722232
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
3-[(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propanamide
CID 97157958
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
N-cyclopropyl-3-[1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]propanamide
CID 45180081

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid (CID 74244025) is 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid is COc1c(F)ccc(CN2CCCC(CCC(=O)O)C2)c1F.
What is the InChIKey of 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is LKFULEZYBGGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-22-16-13(17)6-5-12(15(16)18)10-19-8-2-3-11(9-19)4-7-14(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid?
3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 74244025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).