methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate

C20H21NO3 — CID 18694267

IUPACmethyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N3CCCCC3=O)cc2C)cc1
InChIInChI=1S/C20H21NO3/c1-14-13-17(21-12-4-3-5-19(21)22)10-11-18(14)15-6-8-16(9-7-15)20(23)24-2/h6-11,13H,3-5,12H2,1-2H3
InChIKeyQKKIHXSTTBCFMM-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.97
Rot. Bonds3

About methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate

methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate (PubChem CID 18694267) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate
PubChem CID18694267
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N3CCCCC3=O)cc2C)cc1
InChIInChI=1S/C20H21NO3/c1-14-13-17(21-12-4-3-5-19(21)22)10-11-18(14)15-6-8-16(9-7-15)20(23)24-2/h6-11,13H,3-5,12H2,1-2H3
InChIKeyQKKIHXSTTBCFMM-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate (CID 18694267) is methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(N3CCCCC3=O)cc2C)cc1.
What is the InChIKey of methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate?
The InChIKey is QKKIHXSTTBCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-13-17(21-12-4-3-5-19(21)22)10-11-18(14)15-6-8-16(9-7-15)20(23)24-2/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate?
methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate is sourced from PubChem (CID 18694267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).