1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid

C13H16BrNO4 — CID 114085166

IUPAC1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCC1(C)CCCN(C(=O)c2ccoc2Br)C1C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2)5-3-6-15(9(13)12(17)18)11(16)8-4-7-19-10(8)14/h4,7,9H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyNNJZEVANUWMHNR-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.76
Rot. Bonds2

About 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid

1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid (PubChem CID 114085166) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
PubChem CID114085166
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCC1(C)CCCN(C(=O)c2ccoc2Br)C1C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2)5-3-6-15(9(13)12(17)18)11(16)8-4-7-19-10(8)14/h4,7,9H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyNNJZEVANUWMHNR-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404696
1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 114085190
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106854446
1-(2-bromofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106852545
3,3-dimethyl-1-(1H-pyrazole-5-carbonyl)piperidine-2-carboxylic acid
CID 114085024
(2-bromofuran-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 106852628
1-(2-bromofuran-3-carbonyl)azetidine-3-carboxylic acid
CID 106851047
(2-bromofuran-3-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 106854402
(2-bromofuran-3-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 106853880
(2-bromofuran-3-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 106853680
3,3-dimethyl-1-(5-methyloxolane-2-carbonyl)piperidine-2-carboxylic acid
CID 114085090
(2-bromofuran-3-yl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 106852656

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid (CID 114085166) is 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid is CC1(C)CCCN(C(=O)c2ccoc2Br)C1C(=O)O.
What is the InChIKey of 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The InChIKey is NNJZEVANUWMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2)5-3-6-15(9(13)12(17)18)11(16)8-4-7-19-10(8)14/h4,7,9H,3,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114085166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).