2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid

C15H18BrNO4 — CID 154836645

IUPAC2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-21-11-2-3-12(13(16)9-11)15(20)17-6-4-10(5-7-17)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19)
InChIKeyGEUUHIAOXJCZLQ-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.78
Rot. Bonds4

About 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid

2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid (PubChem CID 154836645) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
PubChem CID154836645
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-21-11-2-3-12(13(16)9-11)15(20)17-6-4-10(5-7-17)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19)
InChIKeyGEUUHIAOXJCZLQ-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
2-[1-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)piperidin-4-yl]acetic acid
CID 120515547
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
2-[1-(4-chloro-2-ethoxybenzoyl)piperidin-4-yl]acetic acid
CID 120515342
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid (CID 154836645) is 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid is COc1ccc(C(=O)N2CCC(CC(=O)O)CC2)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is GEUUHIAOXJCZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-21-11-2-3-12(13(16)9-11)15(20)17-6-4-10(5-7-17)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid?
2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 356.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 154836645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).