1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid

C16H16BrNO4 — CID 120684604

IUPAC1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCCCC3C(=O)O)oc12
InChIInChI=1S/C16H16BrNO4/c1-9-6-11(17)7-10-8-13(22-14(9)10)15(19)18-5-3-2-4-12(18)16(20)21/h6-8,12H,2-5H2,1H3,(H,20,21)
InChIKeyVLMZUBPADHRGGI-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.58
Rot. Bonds2

About 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid

1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 120684604) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID120684604
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCCCC3C(=O)O)oc12
InChIInChI=1S/C16H16BrNO4/c1-9-6-11(17)7-10-8-13(22-14(9)10)15(19)18-5-3-2-4-12(18)16(20)21/h6-8,12H,2-5H2,1H3,(H,20,21)
InChIKeyVLMZUBPADHRGGI-UHFFFAOYSA-N
XLogP3.58
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120689675
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79982145
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
(2S)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 66264683

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid (CID 120684604) is 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid is Cc1cc(Br)cc2cc(C(=O)N3CCCCC3C(=O)O)oc12.
What is the InChIKey of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is VLMZUBPADHRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-9-6-11(17)7-10-8-13(22-14(9)10)15(19)18-5-3-2-4-12(18)16(20)21/h6-8,12H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid?
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 120684604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).