[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate

C9H12F2O3 — CID 166561330

IUPAC[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](CC=O)C1(F)F
InChIInChI=1S/C9H12F2O3/c1-6(13)14-5-8(2)7(3-4-12)9(8,10)11/h4,7H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyKZSXWKSTTSTGDI-YUMQZZPRSA-N
MW206.19 g/mol
LogP1.41
Rot. Bonds4

About [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate

[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate (PubChem CID 166561330) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate
PubChem CID166561330
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](CC=O)C1(F)F
InChIInChI=1S/C9H12F2O3/c1-6(13)14-5-8(2)7(3-4-12)9(8,10)11/h4,7H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyKZSXWKSTTSTGDI-YUMQZZPRSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
[(1R,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 126689438
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate
CID 139473808
3-(acetyloxymethyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 70230096
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(1-aminocyclopropyl)methyl acetate
CID 150213578
[1-(acetyloxymethyl)-2,2-bis(bromomethyl)cyclopropyl]methyl acetate
CID 66996923
2-oxoethyl acetate;2,2,2-trifluoroacetic acid
CID 175761615
[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate?
The IUPAC name of [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate (CID 166561330) is [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate.
What is the SMILES notation for [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate?
The canonical SMILES for [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H](CC=O)C1(F)F.
What is the InChIKey of [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate?
The InChIKey is KZSXWKSTTSTGDI-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-6(13)14-5-8(2)7(3-4-12)9(8,10)11/h4,7H,3,5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate?
[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate has a molecular weight of 206.19 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate is sourced from PubChem (CID 166561330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).