3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid

C18H23NO5 — CID 44513638

IUPAC3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23NO5/c1-13(11-17(21)22)18(23)14-5-7-15(8-6-14)24-12-16(20)19-9-3-2-4-10-19/h5-8,13H,2-4,9-12H2,1H3,(H,21,22)
InChIKeyDHVVORSHANETAF-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.37
Rot. Bonds7

About 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid

3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid (PubChem CID 44513638) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid
PubChem CID44513638
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23NO5/c1-13(11-17(21)22)18(23)14-5-7-15(8-6-14)24-12-16(20)19-9-3-2-4-10-19/h5-8,13H,2-4,9-12H2,1H3,(H,21,22)
InChIKeyDHVVORSHANETAF-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
CID 21249128
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid (CID 44513638) is 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid is CC(CC(=O)O)C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The InChIKey is DHVVORSHANETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-13(11-17(21)22)18(23)14-5-7-15(8-6-14)24-12-16(20)19-9-3-2-4-10-19/h5-8,13H,2-4,9-12H2,1H3,(H,21,22).
What are the key properties of 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid?
3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid is sourced from PubChem (CID 44513638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).