2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid

C20H26ClNO4 — CID 138641755

IUPAC2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid
SMILESCCC(=O)C(CC)N1C(=O)C(C)(CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4/c1-4-15(17(23)5-2)22-16(13-6-8-14(21)9-7-13)10-11-20(3,19(22)26)12-18(24)25/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,24,25)
InChIKeyITKWQPLTJOGGNX-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.24
Rot. Bonds7

About 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid

2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid (PubChem CID 138641755) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid
PubChem CID138641755
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid
SMILESCCC(=O)C(CC)N1C(=O)C(C)(CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4/c1-4-15(17(23)5-2)22-16(13-6-8-14(21)9-7-13)10-11-20(3,19(22)26)12-18(24)25/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,24,25)
InChIKeyITKWQPLTJOGGNX-UHFFFAOYSA-N
XLogP4.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-6-(4-chlorophenyl)-1-(1-cyclopropylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138641775
[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea
CID 138641654
2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138642501
(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
CID 145382016
2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid
CID 138642188
(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138641817
2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 166058864
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 166691933
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998658
3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
CID 138642370
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid (CID 138641755) is 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid is CCC(=O)C(CC)N1C(=O)C(C)(CC(=O)O)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid?
The InChIKey is ITKWQPLTJOGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-4-15(17(23)5-2)22-16(13-6-8-14(21)9-7-13)10-11-20(3,19(22)26)12-18(24)25/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid?
2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid has a molecular weight of 379.88 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 138641755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).