dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate

C20H25F2NO6 — CID 67108562

IUPACdimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
SMILESCOC(=O)C1CC2(CC(CCNc3cc(F)cc(F)c3)(C(=O)OC)C1)OCCO2
InChIInChI=1S/C20H25F2NO6/c1-26-17(24)13-10-19(18(25)27-2,12-20(11-13)28-5-6-29-20)3-4-23-16-8-14(21)7-15(22)9-16/h7-9,13,23H,3-6,10-12H2,1-2H3
InChIKeyIUHDIRMBSUMZDO-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.64
Rot. Bonds6

About dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate

dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate (PubChem CID 67108562) has the molecular formula C20H25F2NO6 and a molecular weight of 413.42 g/mol. Its IUPAC name is dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
PubChem CID67108562
Molecular FormulaC20H25F2NO6
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Namedimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
SMILESCOC(=O)C1CC2(CC(CCNc3cc(F)cc(F)c3)(C(=O)OC)C1)OCCO2
InChIInChI=1S/C20H25F2NO6/c1-26-17(24)13-10-19(18(25)27-2,12-20(11-13)28-5-6-29-20)3-4-23-16-8-14(21)7-15(22)9-16/h7-9,13,23H,3-6,10-12H2,1-2H3
InChIKeyIUHDIRMBSUMZDO-UHFFFAOYSA-N
XLogP2.64
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The IUPAC name of dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate (CID 67108562) is dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate.
What is the SMILES notation for dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The canonical SMILES for dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate is COC(=O)C1CC2(CC(CCNc3cc(F)cc(F)c3)(C(=O)OC)C1)OCCO2.
What is the InChIKey of dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The InChIKey is IUHDIRMBSUMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO6/c1-26-17(24)13-10-19(18(25)27-2,12-20(11-13)28-5-6-29-20)3-4-23-16-8-14(21)7-15(22)9-16/h7-9,13,23H,3-6,10-12H2,1-2H3.
What are the key properties of dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate has a molecular weight of 413.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate is sourced from PubChem (CID 67108562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).