trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H20F2O3 — CID 54142900

IUPACtrans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@@H]1C=C(F)F
InChIInChI=1S/C20H20F2O3/c1-20(2)16(10-17(21)22)18(20)19(23)25-12-14-9-15(24-11-14)8-13-6-4-3-5-7-13/h3-7,9-11,16,18H,8,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyOCIBCNHLIPIOMR-WMZOPIPTSA-N
MW346.37 g/mol
LogP4.97
Rot. Bonds6

About trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54142900) has the molecular formula C20H20F2O3 and a molecular weight of 346.37 g/mol. Its IUPAC name is trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54142900
Molecular FormulaC20H20F2O3
Molecular Weight346.37 g/mol
Exact Mass346.14
IUPAC Nametrans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@@H]1C=C(F)F
InChIInChI=1S/C20H20F2O3/c1-20(2)16(10-17(21)22)18(20)19(23)25-12-14-9-15(24-11-14)8-13-6-4-3-5-7-13/h3-7,9-11,16,18H,8,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyOCIBCNHLIPIOMR-WMZOPIPTSA-N
XLogP4.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(5-benzylfuran-3-yl)methyl 3-[(E)-2-cyclopentylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23447064
(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-[(Z)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 6089304
cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 12940702
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70012599
(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 20571112
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 22838378
(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 23336343
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54107449
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671

Frequently Asked Questions

What is the IUPAC name of trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54142900) is trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@@H]1C=C(F)F.
What is the InChIKey of trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OCIBCNHLIPIOMR-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H20F2O3/c1-20(2)16(10-17(21)22)18(20)19(23)25-12-14-9-15(24-11-14)8-13-6-4-3-5-7-13/h3-7,9-11,16,18H,8,12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 346.37 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).