dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate

C30H36F4N2O6 — CID 160853085

IUPACdimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(Cc2cc(F)cc(F)c2)C1.COC(=O)C1CCNC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C16H19F2NO4.C14H17F2NO2/c1-22-15(20)11-3-4-19(16(21)23-2)14(8-11)7-10-5-12(17)9-13(18)6-10;1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9/h5-6,9,11,14H,3-4,7-8H2,1-2H3;4-5,8,10,13,17H,2-3,6-7H2,1H3
InChIKeySJNAYBRXLGGEKH-UHFFFAOYSA-N
MW596.62 g/mol
LogP4.58
Rot. Bonds6

About dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate

dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 160853085) has the molecular formula C30H36F4N2O6 and a molecular weight of 596.62 g/mol. Its IUPAC name is dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID160853085
Molecular FormulaC30H36F4N2O6
Molecular Weight596.62 g/mol
Exact Mass596.25
IUPAC Namedimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(Cc2cc(F)cc(F)c2)C1.COC(=O)C1CCNC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C16H19F2NO4.C14H17F2NO2/c1-22-15(20)11-3-4-19(16(21)23-2)14(8-11)7-10-5-12(17)9-13(18)6-10;1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9/h5-6,9,11,14H,3-4,7-8H2,1-2H3;4-5,8,10,13,17H,2-3,6-7H2,1H3
InChIKeySJNAYBRXLGGEKH-UHFFFAOYSA-N
XLogP4.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.58
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 dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate (CID 160853085) is dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)OC)C(Cc2cc(F)cc(F)c2)C1.COC(=O)C1CCNC(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is SJNAYBRXLGGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4.C14H17F2NO2/c1-22-15(20)11-3-4-19(16(21)23-2)14(8-11)7-10-5-12(17)9-13(18)6-10;1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9/h5-6,9,11,14H,3-4,7-8H2,1-2H3;4-5,8,10,13,17H,2-3,6-7H2,1H3.
What are the key properties of dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate?
dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 596.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 160853085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).