3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C15H18FNO4 — CID 128988179

IUPAC3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H18FNO4/c16-11-6-12(8-18)17(7-11)14(19)5-4-10-2-1-3-13-15(10)21-9-20-13/h1-3,11-12,18H,4-9H2/t11-,12-/m0/s1
InChIKeySXEJEDUCFCGLOM-RYUDHWBXSA-N
MW295.31 g/mol
LogP1.28
Rot. Bonds4

About 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 128988179) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID128988179
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H18FNO4/c16-11-6-12(8-18)17(7-11)14(19)5-4-10-2-1-3-13-15(10)21-9-20-13/h1-3,11-12,18H,4-9H2/t11-,12-/m0/s1
InChIKeySXEJEDUCFCGLOM-RYUDHWBXSA-N
XLogP1.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 128988179) is 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1cccc2c1OCO2)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SXEJEDUCFCGLOM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18FNO4/c16-11-6-12(8-18)17(7-11)14(19)5-4-10-2-1-3-13-15(10)21-9-20-13/h1-3,11-12,18H,4-9H2/t11-,12-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 295.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 128988179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).