1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

C12H14BrNO4 — CID 106741803

IUPAC1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H14BrNO4/c1-7-6-8(12(16)17)4-5-14(7)11(15)9-2-3-10(13)18-9/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyVQJRVLIOBAKGSJ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.37
Rot. Bonds2

About 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741803) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741803
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H14BrNO4/c1-7-6-8(12(16)17)4-5-14(7)11(15)9-2-3-10(13)18-9/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyVQJRVLIOBAKGSJ-UHFFFAOYSA-N
XLogP2.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromofuran-2-yl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 115643711
[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 1010202
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
[4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 112811867
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
1-(5-bromopyridine-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741792
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (CID 106741803) is 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is VQJRVLIOBAKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-6-8(12(16)17)4-5-14(7)11(15)9-2-3-10(13)18-9/h2-3,7-8H,4-6H2,1H3,(H,16,17).
What are the key properties of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 316.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).