methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate

C9H14F2O3 — CID 167481855

IUPACmethyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate
SMILESCOC(=O)C[C@@H](C)OC1CC(F)(F)C1
InChIInChI=1S/C9H14F2O3/c1-6(3-8(12)13-2)14-7-4-9(10,11)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyDLMDDUKMQBWREL-ZCFIWIBFSA-N
MW208.20 g/mol
LogP1.75
Rot. Bonds4

About methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate

methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate (PubChem CID 167481855) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate
PubChem CID167481855
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Namemethyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate
SMILESCOC(=O)C[C@@H](C)OC1CC(F)(F)C1
InChIInChI=1S/C9H14F2O3/c1-6(3-8(12)13-2)14-7-4-9(10,11)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyDLMDDUKMQBWREL-ZCFIWIBFSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclohexyloxybutanoate
CID 43612104
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 3-methylbutanoate;oxolane-3,4-diol
CID 157040371
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate
CID 114224985
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate?
The IUPAC name of methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate (CID 167481855) is methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate.
What is the SMILES notation for methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate?
The canonical SMILES for methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate is COC(=O)C[C@@H](C)OC1CC(F)(F)C1.
What is the InChIKey of methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate?
The InChIKey is DLMDDUKMQBWREL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-6(3-8(12)13-2)14-7-4-9(10,11)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate?
methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate has a molecular weight of 208.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3,3-difluorocyclobutyl)oxybutanoate is sourced from PubChem (CID 167481855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).