3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid

C18H24BrNO4 — CID 124686233

IUPAC3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](CCC(=O)O)C2)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-24-16-7-4-13(11-15(16)19)5-8-17(21)20-10-2-3-14(12-20)6-9-18(22)23/h4,7,11,14H,2-3,5-6,8-10,12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyHAAUWDZHKFFXPR-CQSZACIVSA-N
MW398.30 g/mol
LogP3.49
Rot. Bonds7

About 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124686233) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID124686233
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](CCC(=O)O)C2)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-24-16-7-4-13(11-15(16)19)5-8-17(21)20-10-2-3-14(12-20)6-9-18(22)23/h4,7,11,14H,2-3,5-6,8-10,12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyHAAUWDZHKFFXPR-CQSZACIVSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
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3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
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(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
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1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
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3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid (CID 124686233) is 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid is COc1ccc(CCC(=O)N2CCC[C@H](CCC(=O)O)C2)cc1Br.
What is the InChIKey of 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is HAAUWDZHKFFXPR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-24-16-7-4-13(11-15(16)19)5-8-17(21)20-10-2-3-14(12-20)6-9-18(22)23/h4,7,11,14H,2-3,5-6,8-10,12H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 398.30 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124686233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).