ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)

C11H17F2O4Os — CID 145498050

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)
SMILES[CH2-]C([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC.[Os+]
InChIInChI=1S/C11H17F2O4.Os/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8;/h7-8H,2,5-6H2,1,3-4H3;/q-1;+1/t7?,8-;/m1./s1
InChIKeyGQWFPJHVKKYITF-LTTWWRRRSA-N
MW441.48 g/mol
LogP1.78
Rot. Bonds4

About ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) (PubChem CID 145498050) has the molecular formula C11H17F2O4Os and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+).

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)
PubChem CID145498050
Molecular FormulaC11H17F2O4Os
Molecular Weight441.48 g/mol
Exact Mass443.07
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)
SMILES[CH2-]C([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC.[Os+]
InChIInChI=1S/C11H17F2O4.Os/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8;/h7-8H,2,5-6H2,1,3-4H3;/q-1;+1/t7?,8-;/m1./s1
InChIKeyGQWFPJHVKKYITF-LTTWWRRRSA-N
XLogP1.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) with MolForge

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Related Compounds

ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 9815651
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropanoate
CID 14411331
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
CID 54040588
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
CID 59408202
(3R,4R,5S)-5-(butoxymethyl)-3-fluoro-4-methyloxolan-2-one
CID 68044942
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
CID 69136594
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid
CID 69136595
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid
CID 87813435
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 88393909
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448775
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) (CID 145498050) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+).
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) is [CH2-]C([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC.[Os+].
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)?
The InChIKey is GQWFPJHVKKYITF-LTTWWRRRSA-N. The full InChI is InChI=1S/C11H17F2O4.Os/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8;/h7-8H,2,5-6H2,1,3-4H3;/q-1;+1/t7?,8-;/m1./s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+)?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) has a molecular weight of 441.48 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate;osmium(1+) is sourced from PubChem (CID 145498050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).