6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid

C18H24ClNO4 — CID 70096196

IUPAC6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
SMILESCC(CCC(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)CC(=O)O
InChIInChI=1S/C18H24ClNO4/c1-13(12-18(22)23)2-7-17(21)20-10-8-16(9-11-20)24-15-5-3-14(19)4-6-15/h3-6,13,16H,2,7-12H2,1H3,(H,22,23)
InChIKeyCZDYDQAQKJHGFY-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.60
Rot. Bonds7

About 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid

6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid (PubChem CID 70096196) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
PubChem CID70096196
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
SMILESCC(CCC(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)CC(=O)O
InChIInChI=1S/C18H24ClNO4/c1-13(12-18(22)23)2-7-17(21)20-10-8-16(9-11-20)24-15-5-3-14(19)4-6-15/h3-6,13,16H,2,7-12H2,1H3,(H,22,23)
InChIKeyCZDYDQAQKJHGFY-UHFFFAOYSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid with MolForge

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Related Compounds

2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one
CID 124569340
[(2R)-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 95869074
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70725620
2-(4-chlorophenoxy)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 90566368
5-amino-1-(4-methoxypiperidin-1-yl)-4-methylpentan-1-one
CID 82017222
[4-(4-chlorophenoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 67170363

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid?
The IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid (CID 70096196) is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid?
The canonical SMILES for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid is CC(CCC(=O)N1CCC(Oc2ccc(Cl)cc2)CC1)CC(=O)O.
What is the InChIKey of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid?
The InChIKey is CZDYDQAQKJHGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-13(12-18(22)23)2-7-17(21)20-10-8-16(9-11-20)24-15-5-3-14(19)4-6-15/h3-6,13,16H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid?
6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid has a molecular weight of 353.85 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid is sourced from PubChem (CID 70096196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).