1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

C13H16BrNO4 — CID 122113905

IUPAC1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)oc1C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C13H16BrNO4/c1-7-5-10(14)19-11(7)12(16)15-6-9(13(17)18)4-3-8(15)2/h5,8-9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyLKCKIIAKIAAWQJ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.68
Rot. Bonds2

About 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113905) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122113905
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)oc1C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C13H16BrNO4/c1-7-5-10(14)19-11(7)12(16)15-6-9(13(17)18)4-3-8(15)2/h5,8-9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyLKCKIIAKIAAWQJ-UHFFFAOYSA-N
XLogP2.68
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112855
1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083668
(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone
CID 100699558
1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122114404
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112700
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
1-(2,6-dimethylpyrimidine-4-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112968
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
1-(3-ethylthiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083600

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (CID 122113905) is 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is Cc1cc(Br)oc1C(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is LKCKIIAKIAAWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-7-5-10(14)19-11(7)12(16)15-6-9(13(17)18)4-3-8(15)2/h5,8-9H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).