1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C43H46F2N2O8 — CID 157224112

IUPAC1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1.Cc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2C(=O)O)cc1F
InChIInChI=1S/C22H24FNO4.C21H22FNO4/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;1-14-7-8-16(11-19(14)22)17-9-10-23(12-18(17)20(24)25)21(26)27-13-15-5-3-2-4-6-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3;2-8,11,17-18H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyATILWKFGRZWJSM-UHFFFAOYSA-N
MW756.84 g/mol
LogP8.01
Rot. Bonds8

About 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 157224112) has the molecular formula C43H46F2N2O8 and a molecular weight of 756.84 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID157224112
Molecular FormulaC43H46F2N2O8
Molecular Weight756.84 g/mol
Exact Mass756.32
IUPAC Name1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1.Cc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2C(=O)O)cc1F
InChIInChI=1S/C22H24FNO4.C21H22FNO4/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;1-14-7-8-16(11-19(14)22)17-9-10-23(12-18(17)20(24)25)21(26)27-13-15-5-3-2-4-6-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3;2-8,11,17-18H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyATILWKFGRZWJSM-UHFFFAOYSA-N
XLogP8.01
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 157224112) is 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is COC(=O)C1CN(C(=O)OCc2ccccc2)CCC1c1ccc(C)c(F)c1.Cc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2C(=O)O)cc1F.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is ATILWKFGRZWJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4.C21H22FNO4/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;1-14-7-8-16(11-19(14)22)17-9-10-23(12-18(17)20(24)25)21(26)27-13-15-5-3-2-4-6-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3;2-8,11,17-18H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
1-O-benzyl 3-O-methyl 4-(3-fluoro-4-methylphenyl)piperidine-1,3-dicarboxylate;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 756.84 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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;4-(3-fluoro-4-methylphenyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 157224112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).