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

C18H20BrNO4 — CID 120689675

IUPAC3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCCCC3CCC(=O)O)oc12
InChIInChI=1S/C18H20BrNO4/c1-11-8-13(19)9-12-10-15(24-17(11)12)18(23)20-7-3-2-4-14(20)5-6-16(21)22/h8-10,14H,2-7H2,1H3,(H,21,22)
InChIKeyQXLXOQOLEKZYCN-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.36
Rot. Bonds4

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

3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 120689675) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID120689675
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCCCC3CCC(=O)O)oc12
InChIInChI=1S/C18H20BrNO4/c1-11-8-13(19)9-12-10-15(24-17(11)12)18(23)20-7-3-2-4-14(20)5-6-16(21)22/h8-10,14H,2-7H2,1H3,(H,21,22)
InChIKeyQXLXOQOLEKZYCN-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
CID 120684604
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 129367512
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120536867

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid (CID 120689675) is 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid is Cc1cc(Br)cc2cc(C(=O)N3CCCCC3CCC(=O)O)oc12.
What is the InChIKey of 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is QXLXOQOLEKZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-11-8-13(19)9-12-10-15(24-17(11)12)18(23)20-7-3-2-4-14(20)5-6-16(21)22/h8-10,14H,2-7H2,1H3,(H,21,22).
What are the key properties of 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 394.27 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 120689675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).