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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).