3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C17H22F2N2O5 — CID 69313146

IUPAC3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3CC(CO)OC3=O)cc2)CC1(F)F
InChIInChI=1S/C17H22F2N2O5/c1-24-17(25-2)7-8-20(11-16(17,18)19)12-3-5-13(6-4-12)21-9-14(10-22)26-15(21)23/h3-6,14,22H,7-11H2,1-2H3
InChIKeySMNRLIQGLIGOIX-UHFFFAOYSA-N
MW372.37 g/mol
LogP1.84
Rot. Bonds5

About 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 69313146) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID69313146
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3CC(CO)OC3=O)cc2)CC1(F)F
InChIInChI=1S/C17H22F2N2O5/c1-24-17(25-2)7-8-20(11-16(17,18)19)12-3-5-13(6-4-12)21-9-14(10-22)26-15(21)23/h3-6,14,22H,7-11H2,1-2H3
InChIKeySMNRLIQGLIGOIX-UHFFFAOYSA-N
XLogP1.84
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 69313146) is 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is COC1(OC)CCN(c2ccc(N3CC(CO)OC3=O)cc2)CC1(F)F.
What is the InChIKey of 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is SMNRLIQGLIGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-24-17(25-2)7-8-20(11-16(17,18)19)12-3-5-13(6-4-12)21-9-14(10-22)26-15(21)23/h3-6,14,22H,7-11H2,1-2H3.
What are the key properties of 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 372.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69313146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).