2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid

C14H15Br2NO3 — CID 114368157

IUPAC2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C14H15Br2NO3/c15-10-1-2-12(16)11(8-10)14(20)17-5-3-9(4-6-17)7-13(18)19/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyRNYKECLSZIIUPO-UHFFFAOYSA-N
MW405.09 g/mol
LogP3.54
Rot. Bonds3

About 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid

2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 114368157) has the molecular formula C14H15Br2NO3 and a molecular weight of 405.09 g/mol. Its IUPAC name is 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
PubChem CID114368157
Molecular FormulaC14H15Br2NO3
Molecular Weight405.09 g/mol
Exact Mass402.94
IUPAC Name2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C14H15Br2NO3/c15-10-1-2-12(16)11(8-10)14(20)17-5-3-9(4-6-17)7-13(18)19/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyRNYKECLSZIIUPO-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 154836645
(2,5-dibromophenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237331
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
2-[1-(2-amino-5-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 79614807
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid (CID 114368157) is 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is RNYKECLSZIIUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO3/c15-10-1-2-12(16)11(8-10)14(20)17-5-3-9(4-6-17)7-13(18)19/h1-2,8-9H,3-7H2,(H,18,19).
What are the key properties of 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid?
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 405.09 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 114368157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).