dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate

C15H17F2NO4 — CID 57496007

IUPACdimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C15H17F2NO4/c1-21-13(19)10-7-11(14(20)22-2)9-12(8-10)18-5-3-15(16,17)4-6-18/h7-9H,3-6H2,1-2H3
InChIKeyBASPOWBZPWIZAP-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.50
Rot. Bonds3

About dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate

dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate (PubChem CID 57496007) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
PubChem CID57496007
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Namedimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C15H17F2NO4/c1-21-13(19)10-7-11(14(20)22-2)9-12(8-10)18-5-3-15(16,17)4-6-18/h7-9H,3-6H2,1-2H3
InChIKeyBASPOWBZPWIZAP-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate (CID 57496007) is dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate?
The InChIKey is BASPOWBZPWIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-21-13(19)10-7-11(14(20)22-2)9-12(8-10)18-5-3-15(16,17)4-6-18/h7-9H,3-6H2,1-2H3.
What are the key properties of dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate has a molecular weight of 313.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 57496007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).