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

C13H23F2NO2 — CID 176951134

IUPAC1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol
SMILESCC(O)(O)C1(C)N(CC2CC2(F)F)CCC1(C)C
InChIInChI=1S/C13H23F2NO2/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18/h9,17-18H,5-8H2,1-4H3
InChIKeyIAIWSQZRGLHXRX-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.83
Rot. Bonds3

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

1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol (PubChem CID 176951134) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol.

Molecular Properties

Compound Name1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol
PubChem CID176951134
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol
SMILESCC(O)(O)C1(C)N(CC2CC2(F)F)CCC1(C)C
InChIInChI=1S/C13H23F2NO2/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18/h9,17-18H,5-8H2,1-4H3
InChIKeyIAIWSQZRGLHXRX-UHFFFAOYSA-N
XLogP1.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.83
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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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?
The IUPAC name of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol (CID 176951134) is 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol.
What is the SMILES notation for 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol?
The canonical SMILES for 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol is 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?
The InChIKey is IAIWSQZRGLHXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-10(2)5-6-16(8-9-7-13(9,14)15)11(10,3)12(4,17)18/h9,17-18H,5-8H2,1-4H3.
What are the key properties of 1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol?
1-[1-[(2,2-difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]ethane-1,1-diol has a molecular weight of 263.33 g/mol, XLogP of 1.83, 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 is sourced from PubChem (CID 176951134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).