2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid

C16H20BrNO3 — CID 83198806

IUPAC2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-16(2,15(20)21)12-6-4-8-18(10-12)14(19)11-5-3-7-13(17)9-11/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,21)
InChIKeyJMTUEVBXYQUMTP-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.41
Rot. Bonds3

About 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198806) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198806
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-16(2,15(20)21)12-6-4-8-18(10-12)14(19)11-5-3-7-13(17)9-11/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,21)
InChIKeyJMTUEVBXYQUMTP-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(6-bromopyridine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198667
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
2-methyl-2-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 83198257
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198634
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198806) is 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is JMTUEVBXYQUMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2,15(20)21)12-6-4-8-18(10-12)14(19)11-5-3-7-13(17)9-11/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).