trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C20H25FO4 — CID 54107449

IUPACtrans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C(F)=C[C@H]1[C@@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H25FO4/c1-19(2,3)25-17(22)15(21)11-14-16(20(14,4)5)18(23)24-12-13-9-7-6-8-10-13/h6-11,14,16H,12H2,1-5H3/t14-,16-/m0/s1
InChIKeyNETLGYANANLVIT-HOCLYGCPSA-N
MW348.41 g/mol
LogP4.20
Rot. Bonds5

About trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54107449) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54107449
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Nametrans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C(F)=C[C@H]1[C@@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H25FO4/c1-19(2,3)25-17(22)15(21)11-14-16(20(14,4)5)18(23)24-12-13-9-7-6-8-10-13/h6-11,14,16H,12H2,1-5H3/t14-,16-/m0/s1
InChIKeyNETLGYANANLVIT-HOCLYGCPSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67894218
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142900
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
trans-[5-(methoxymethyl)furan-2-yl]methyl (1R,3R)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 67799055
trans-(3-phenylphenyl)methyl (1R,3R)-3-[(E)-2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88776843
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 54107449) is trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C(F)=C[C@H]1[C@@H](C(=O)OCc2ccccc2)C1(C)C.
What is the InChIKey of trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NETLGYANANLVIT-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25FO4/c1-19(2,3)25-17(22)15(21)11-14-16(20(14,4)5)18(23)24-12-13-9-7-6-8-10-13/h6-11,14,16H,12H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54107449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).