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

C12H18F2O4 — CID 166524968

IUPACmethyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
SMILESCOC(=O)C[C@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F
InChIInChI=1S/C12H18F2O4/c1-10(2)17-6-7(18-10)9-11(3,12(9,13)14)5-8(15)16-4/h7,9H,5-6H2,1-4H3/t7-,9+,11-/m1/s1
InChIKeyLAXIZKVHUPBRSH-POZPLHJXSA-N
MW264.27 g/mol
LogP1.97
Rot. Bonds3

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

methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate (PubChem CID 166524968) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
PubChem CID166524968
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Namemethyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
SMILESCOC(=O)C[C@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F
InChIInChI=1S/C12H18F2O4/c1-10(2)17-6-7(18-10)9-11(3,12(9,13)14)5-8(15)16-4/h7,9H,5-6H2,1-4H3/t7-,9+,11-/m1/s1
InChIKeyLAXIZKVHUPBRSH-POZPLHJXSA-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

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

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Related Compounds

Tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 23393218
Tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane
CID 158615580
((1R,3R)-3-((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-1-methylcyclopropyl)methyl acetate
CID 166561065
Ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 166771857
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
Ethyl 3-(2,2-difluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 158525319
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14014235
(1R,cis)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-ylmethyl)-cyclopropanecarboxyic acid
CID 54153659
(1R)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 70591913
methyl (1R,cis)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-ylmethyl)cyclopropanecarboxylate
CID 131711900
Ethyl 2,2-dimethyl-3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)cyclopropane-1-carboxylate
CID 140059006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate (CID 166524968) is methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate is COC(=O)C[C@]1(C)[C@H]([C@H]2COC(C)(C)O2)C1(F)F.
What is the InChIKey of methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate?
The InChIKey is LAXIZKVHUPBRSH-POZPLHJXSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-10(2)17-6-7(18-10)9-11(3,12(9,13)14)5-8(15)16-4/h7,9H,5-6H2,1-4H3/t7-,9+,11-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate?
methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]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 methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate is sourced from PubChem (CID 166524968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).