bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate

C26H30F2N2O6 — CID 57031325

IUPACbis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate
SMILESO=C(ON1CCC(OCc2ccc(F)cc2)CC1)C(=O)ON1CCC(OCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30F2N2O6/c27-21-5-1-19(2-6-21)17-33-23-9-13-29(14-10-23)35-25(31)26(32)36-30-15-11-24(12-16-30)34-18-20-3-7-22(28)8-4-20/h1-8,23-24H,9-18H2
InChIKeyHHVQVUKLDUAMNN-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.54
Rot. Bonds8

About bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate

bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate (PubChem CID 57031325) has the molecular formula C26H30F2N2O6 and a molecular weight of 504.53 g/mol. Its IUPAC name is bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate
PubChem CID57031325
Molecular FormulaC26H30F2N2O6
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Namebis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate
SMILESO=C(ON1CCC(OCc2ccc(F)cc2)CC1)C(=O)ON1CCC(OCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30F2N2O6/c27-21-5-1-19(2-6-21)17-33-23-9-13-29(14-10-23)35-25(31)26(32)36-30-15-11-24(12-16-30)34-18-20-3-7-22(28)8-4-20/h1-8,23-24H,9-18H2
InChIKeyHHVQVUKLDUAMNN-UHFFFAOYSA-N
XLogP3.54
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate?
The IUPAC name of bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate (CID 57031325) is bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate.
What is the SMILES notation for bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate?
The canonical SMILES for bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate is O=C(ON1CCC(OCc2ccc(F)cc2)CC1)C(=O)ON1CCC(OCc2ccc(F)cc2)CC1.
What is the InChIKey of bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate?
The InChIKey is HHVQVUKLDUAMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O6/c27-21-5-1-19(2-6-21)17-33-23-9-13-29(14-10-23)35-25(31)26(32)36-30-15-11-24(12-16-30)34-18-20-3-7-22(28)8-4-20/h1-8,23-24H,9-18H2.
What are the key properties of bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate?
bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate has a molecular weight of 504.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-fluorophenyl)methoxy]piperidin-1-yl] oxalate is sourced from PubChem (CID 57031325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).