5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid

C17H22BrNO4 — CID 132972568

IUPAC5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C17H22BrNO4/c1-12(10-17(21)22)9-16(20)19-7-5-14(6-8-19)23-15-4-2-3-13(18)11-15/h2-4,11-12,14H,5-10H2,1H3,(H,21,22)
InChIKeyKBHWBZYOIWDMBC-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.32
Rot. Bonds6

About 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid

5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 132972568) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
PubChem CID132972568
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C17H22BrNO4/c1-12(10-17(21)22)9-16(20)19-7-5-14(6-8-19)23-15-4-2-3-13(18)11-15/h2-4,11-12,14H,5-10H2,1H3,(H,21,22)
InChIKeyKBHWBZYOIWDMBC-UHFFFAOYSA-N
XLogP3.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
CID 120551559
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
CID 70096196
methyl N-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70757574
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
methyl N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70728293
(3R)-3-imidazol-1-yl-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
CID 96572175
3-imidazol-1-yl-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
CID 70711948
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid (CID 132972568) is 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N1CCC(Oc2cccc(Br)c2)CC1.
What is the InChIKey of 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is KBHWBZYOIWDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-12(10-17(21)22)9-16(20)19-7-5-14(6-8-19)23-15-4-2-3-13(18)11-15/h2-4,11-12,14H,5-10H2,1H3,(H,21,22).
What are the key properties of 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid?
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 384.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 132972568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).