1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane

C15H29F2NO2 — CID 176951133

IUPAC1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane
SMILESCC.CC(O)(O)C1(C)N(CC2CC2(F)F)CCC1(C)C
InChIInChI=1S/C13H23F2NO2.C2H6/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18;1-2/h9,17-18H,5-8H2,1-4H3;1-2H3
InChIKeyXAYFGMGHAYKJIM-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.86
Rot. Bonds3

About 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane

1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane (PubChem CID 176951133) has the molecular formula C15H29F2NO2 and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane.

Molecular Properties

Compound Name1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane
PubChem CID176951133
Molecular FormulaC15H29F2NO2
Molecular Weight293.40 g/mol
Exact Mass293.22
IUPAC Name1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane
SMILESCC.CC(O)(O)C1(C)N(CC2CC2(F)F)CCC1(C)C
InChIInChI=1S/C13H23F2NO2.C2H6/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18;1-2/h9,17-18H,5-8H2,1-4H3;1-2H3
InChIKeyXAYFGMGHAYKJIM-UHFFFAOYSA-N
XLogP2.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-ethyl-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol
CID 176951545
(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
CID 176950960
(2R)-2-ethyl-1,1-difluorocyclopropane
CID 123881327
[(1R)-2,2-difluorocyclopropyl]methanol
CID 7171885
(2R)-2-ethyl-3,3-difluoro-1-methylpyrrolidine
CID 171827247
CID 176951009
CID 176951009
2-(1-methylcyclopropyl)propane-1,2-diol
CID 82710714
1-[(1,4-dimethylpiperidin-4-yl)methyl-methylamino]-2-methylpropan-2-ol;ethane
CID 142327129
2-(2,2-dimethylpropyl)-1-fluoro-1-methylcyclopropane
CID 58247817
2-(2-hydroxy-2-methylpropyl)-1-methylcyclopropan-1-ol
CID 15327064
2,2-difluoro-1,3,3-trimethylpyrrolidine
CID 10329427
2-(2,2-difluorocyclopropyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 164660138

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane?
The IUPAC name of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane (CID 176951133) is 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane.
What is the SMILES notation for 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane?
The canonical SMILES for 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane is CC.CC(O)(O)C1(C)N(CC2CC2(F)F)CCC1(C)C.
What is the InChIKey of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane?
The InChIKey is XAYFGMGHAYKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2.C2H6/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18;1-2/h9,17-18H,5-8H2,1-4H3;1-2H3.
What are the key properties of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane?
1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane has a molecular weight of 293.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol;ethane is sourced from PubChem (CID 176951133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).