1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C18H22F2N2O3 — CID 70737453

IUPAC1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H22F2N2O3/c19-18(20)24-15-4-3-14(10-16(15)25-18)11-21-8-5-13(6-9-21)12-22-7-1-2-17(22)23/h3-4,10,13H,1-2,5-9,11-12H2
InChIKeyXWTRIPGNXBSUES-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.84
Rot. Bonds4

About 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 70737453) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID70737453
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H22F2N2O3/c19-18(20)24-15-4-3-14(10-16(15)25-18)11-21-8-5-13(6-9-21)12-22-7-1-2-17(22)23/h3-4,10,13H,1-2,5-9,11-12H2
InChIKeyXWTRIPGNXBSUES-UHFFFAOYSA-N
XLogP2.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 70737453) is 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is XWTRIPGNXBSUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-18(20)24-15-4-3-14(10-16(15)25-18)11-21-8-5-13(6-9-21)12-22-7-1-2-17(22)23/h3-4,10,13H,1-2,5-9,11-12H2.
What are the key properties of 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 352.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 70737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).