dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

C29H34F2N2O8 — CID 66734931

IUPACdimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4.C14H16FNO4/c1-20-14(18)11-7-8-17(15(19)21-2)13(9-11)10-3-5-12(16)6-4-10;1-20-14(19)16-7-6-10(13(17)18)8-12(16)9-2-4-11(15)5-3-9/h3-6,11,13H,7-9H2,1-2H3;2-5,10,12H,6-8H2,1H3,(H,17,18)
InChIKeyOWRAOMMCTDKKEC-UHFFFAOYSA-N
MW576.59 g/mol
LogP4.95
Rot. Bonds4

About dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66734931) has the molecular formula C29H34F2N2O8 and a molecular weight of 576.59 g/mol. Its IUPAC name is dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namedimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66734931
Molecular FormulaC29H34F2N2O8
Molecular Weight576.59 g/mol
Exact Mass576.23
IUPAC Namedimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4.C14H16FNO4/c1-20-14(18)11-7-8-17(15(19)21-2)13(9-11)10-3-5-12(16)6-4-10;1-20-14(19)16-7-6-10(13(17)18)8-12(16)9-2-4-11(15)5-3-9/h3-6,11,13H,7-9H2,1-2H3;2-5,10,12H,6-8H2,1H3,(H,17,18)
InChIKeyOWRAOMMCTDKKEC-UHFFFAOYSA-N
XLogP4.95
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.95
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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Related Compounds

dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940
dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
CID 66734904
dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
CID 66734743
dimethyl 2-(3,5-dichlorophenyl)piperidine-1,4-dicarboxylate
CID 68503986
dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
CID 159146206
methyl (2R,4S)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 154715478
dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 162092676
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 66731695
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate
CID 159264008

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66734931) is dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is OWRAOMMCTDKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4.C14H16FNO4/c1-20-14(18)11-7-8-17(15(19)21-2)13(9-11)10-3-5-12(16)6-4-10;1-20-14(19)16-7-6-10(13(17)18)8-12(16)9-2-4-11(15)5-3-9/h3-6,11,13H,7-9H2,1-2H3;2-5,10,12H,6-8H2,1H3,(H,17,18).
What are the key properties of dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 576.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66734931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).