dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate

C18H28F4N2O6 — CID 158049502

IUPACdimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(C(F)F)C1.COC(=O)C1CCNC(C(F)F)C1
InChIInChI=1S/C10H15F2NO4.C8H13F2NO2/c1-16-9(14)6-3-4-13(10(15)17-2)7(5-6)8(11)12;1-13-8(12)5-2-3-11-6(4-5)7(9)10/h6-8H,3-5H2,1-2H3;5-7,11H,2-4H2,1H3
InChIKeyFJHPRTINHDTCGH-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.06
Rot. Bonds4

About dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate

dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate (PubChem CID 158049502) has the molecular formula C18H28F4N2O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namedimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate
PubChem CID158049502
Molecular FormulaC18H28F4N2O6
Molecular Weight444.42 g/mol
Exact Mass444.19
IUPAC Namedimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(C(F)F)C1.COC(=O)C1CCNC(C(F)F)C1
InChIInChI=1S/C10H15F2NO4.C8H13F2NO2/c1-16-9(14)6-3-4-13(10(15)17-2)7(5-6)8(11)12;1-13-8(12)5-2-3-11-6(4-5)7(9)10/h6-8H,3-5H2,1-2H3;5-7,11H,2-4H2,1H3
InChIKeyFJHPRTINHDTCGH-UHFFFAOYSA-N
XLogP2.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.06
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-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate?
The IUPAC name of dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate (CID 158049502) is dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)OC)C(C(F)F)C1.COC(=O)C1CCNC(C(F)F)C1.
What is the InChIKey of dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate?
The InChIKey is FJHPRTINHDTCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4.C8H13F2NO2/c1-16-9(14)6-3-4-13(10(15)17-2)7(5-6)8(11)12;1-13-8(12)5-2-3-11-6(4-5)7(9)10/h6-8H,3-5H2,1-2H3;5-7,11H,2-4H2,1H3.
What are the key properties of dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate?
dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate has a molecular weight of 444.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 158049502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).