1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C18H15F2NO4 — CID 129372630

IUPAC1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H15F2NO4/c19-10-4-5-14(20)13(6-10)15-7-11(22)8-21(15)18(23)12-2-1-3-16-17(12)25-9-24-16/h1-6,11,15,22H,7-9H2/t11-,15-/m1/s1
InChIKeyZYOXLQXPMWSREJ-IAQYHMDHSA-N
MW347.32 g/mol
LogP2.64
Rot. Bonds2

About 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 129372630) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID129372630
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H15F2NO4/c19-10-4-5-14(20)13(6-10)15-7-11(22)8-21(15)18(23)12-2-1-3-16-17(12)25-9-24-16/h1-6,11,15,22H,7-9H2/t11-,15-/m1/s1
InChIKeyZYOXLQXPMWSREJ-IAQYHMDHSA-N
XLogP2.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 129372630) is 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1cccc2c1OCO2)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ZYOXLQXPMWSREJ-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H15F2NO4/c19-10-4-5-14(20)13(6-10)15-7-11(22)8-21(15)18(23)12-2-1-3-16-17(12)25-9-24-16/h1-6,11,15,22H,7-9H2/t11-,15-/m1/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 347.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 129372630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).