3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid

C19H23F2NO6 — CID 169201051

IUPAC3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(COc3c2ccc(C(=O)O)c3CO)C(F)(F)C1
InChIInChI=1S/C19H23F2NO6/c1-17(2,3)28-16(26)22-7-6-18(19(20,21)9-22)10-27-14-12(8-23)11(15(24)25)4-5-13(14)18/h4-5,23H,6-10H2,1-3H3,(H,24,25)
InChIKeyCODQNNXOWMPUDY-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.78
Rot. Bonds2

About 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid

3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid (PubChem CID 169201051) has the molecular formula C19H23F2NO6 and a molecular weight of 399.39 g/mol. Its IUPAC name is 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid.

Molecular Properties

Compound Name3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid
PubChem CID169201051
Molecular FormulaC19H23F2NO6
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(COc3c2ccc(C(=O)O)c3CO)C(F)(F)C1
InChIInChI=1S/C19H23F2NO6/c1-17(2,3)28-16(26)22-7-6-18(19(20,21)9-22)10-27-14-12(8-23)11(15(24)25)4-5-13(14)18/h4-5,23H,6-10H2,1-3H3,(H,24,25)
InChIKeyCODQNNXOWMPUDY-UHFFFAOYSA-N
XLogP2.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid?
The IUPAC name of 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid (CID 169201051) is 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid.
What is the SMILES notation for 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid?
The canonical SMILES for 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(COc3c2ccc(C(=O)O)c3CO)C(F)(F)C1.
What is the InChIKey of 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid?
The InChIKey is CODQNNXOWMPUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO6/c1-17(2,3)28-16(26)22-7-6-18(19(20,21)9-22)10-27-14-12(8-23)11(15(24)25)4-5-13(14)18/h4-5,23H,6-10H2,1-3H3,(H,24,25).
What are the key properties of 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid?
3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid is sourced from PubChem (CID 169201051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).