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

C12H14BrNO4 — CID 104595385

IUPAC1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H14BrNO4/c1-12(11(16)17)6-2-3-7-14(12)10(15)8-4-5-9(13)18-8/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyGXEZODQURJLNLM-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.51
Rot. Bonds2

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

1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595385) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595385
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H14BrNO4/c1-12(11(16)17)6-2-3-7-14(12)10(15)8-4-5-9(13)18-8/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyGXEZODQURJLNLM-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromofuran-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462950
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(5-bromofuran-2-carbonyl)-2,2-dimethylpyrrolidin-3-one
CID 84581219
1-[(4-bromophenyl)methylcarbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597873
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283148
1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595477
(5-bromofuran-2-yl)-(9-ethyl-1-oxa-5,9-diazaspiro[5.5]undecan-5-yl)methanone;hydrochloride
CID 45369669
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
2-methyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidine-2-carboxylic acid
CID 115270705
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid (CID 104595385) is 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is GXEZODQURJLNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-12(11(16)17)6-2-3-7-14(12)10(15)8-4-5-9(13)18-8/h4-5H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 316.15 g/mol, XLogP of 2.51, 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-2-carboxylic acid is sourced from PubChem (CID 104595385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).