1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate

C22H24FNO4 — CID 86693743

IUPAC1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1
InChIInChI=1S/C22H24FNO4/c1-15-8-9-17(12-20(15)23)18-10-11-24(13-19(18)21(25)27-2)22(26)28-14-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-14H2,1-2H3
InChIKeyJDLDIBMJTPNCTK-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.05
Rot. Bonds4

About 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate (PubChem CID 86693743) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate
PubChem CID86693743
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1
InChIInChI=1S/C22H24FNO4/c1-15-8-9-17(12-20(15)23)18-10-11-24(13-19(18)21(25)27-2)22(26)28-14-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-14H2,1-2H3
InChIKeyJDLDIBMJTPNCTK-UHFFFAOYSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate (CID 86693743) is 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate?
The InChIKey is JDLDIBMJTPNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-15-8-9-17(12-20(15)23)18-10-11-24(13-19(18)21(25)27-2)22(26)28-14-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-14H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate has a molecular weight of 385.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 86693743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).