3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid

C18H20BrNO4 — CID 120536514

IUPAC3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid
SMILESCc1cc(Br)c2oc(C(=O)N3CCCC(CCC(=O)O)C3)cc2c1
InChIInChI=1S/C18H20BrNO4/c1-11-7-13-9-15(24-17(13)14(19)8-11)18(23)20-6-2-3-12(10-20)4-5-16(21)22/h7-9,12H,2-6,10H2,1H3,(H,21,22)
InChIKeyWMXYXBLMPBMCBH-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.22
Rot. Bonds4

About 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid

3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 120536514) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID120536514
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid
SMILESCc1cc(Br)c2oc(C(=O)N3CCCC(CCC(=O)O)C3)cc2c1
InChIInChI=1S/C18H20BrNO4/c1-11-7-13-9-15(24-17(13)14(19)8-11)18(23)20-6-2-3-12(10-20)4-5-16(21)22/h7-9,12H,2-6,10H2,1H3,(H,21,22)
InChIKeyWMXYXBLMPBMCBH-UHFFFAOYSA-N
XLogP4.22
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 120515414
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
3-[1-(4-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 66334339
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416
3-[1-[(5-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 107586080

Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid (CID 120536514) is 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid is Cc1cc(Br)c2oc(C(=O)N3CCCC(CCC(=O)O)C3)cc2c1.
What is the InChIKey of 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is WMXYXBLMPBMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-11-7-13-9-15(24-17(13)14(19)8-11)18(23)20-6-2-3-12(10-20)4-5-16(21)22/h7-9,12H,2-6,10H2,1H3,(H,21,22).
What are the key properties of 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid?
3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 394.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120536514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).