[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate

C12H18F2O4 — CID 166561065

IUPAC[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F
InChIInChI=1S/C12H18F2O4/c1-7(15)16-6-11(4)9(12(11,13)14)8-5-17-10(2,3)18-8/h8-9H,5-6H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyOJBLJHXKWIWMEG-YWVKMMECSA-N
MW264.27 g/mol
LogP1.97
Rot. Bonds3

About [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate

[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate (PubChem CID 166561065) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate
PubChem CID166561065
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F
InChIInChI=1S/C12H18F2O4/c1-7(15)16-6-11(4)9(12(11,13)14)8-5-17-10(2,3)18-8/h8-9H,5-6H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyOJBLJHXKWIWMEG-YWVKMMECSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate?
The IUPAC name of [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate (CID 166561065) is [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate.
What is the SMILES notation for [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate?
The canonical SMILES for [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F.
What is the InChIKey of [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate?
The InChIKey is OJBLJHXKWIWMEG-YWVKMMECSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-7(15)16-6-11(4)9(12(11,13)14)8-5-17-10(2,3)18-8/h8-9H,5-6H2,1-4H3/t8-,9+,11+/m1/s1.
What are the key properties of [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate?
[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate has a molecular weight of 264.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]methyl acetate is sourced from PubChem (CID 166561065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).