[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C20H27FO3 — CID 59532598

IUPAC[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3
InChIKeyKGTQOLSGLNVMKO-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.07
Rot. Bonds7

About [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 59532598) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID59532598
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3
InChIKeyKGTQOLSGLNVMKO-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 22843177
2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 22145492
2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 22843171
[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 90781374
1-butyl-2-ethyl-4-fluorobenzene;carbanide;uranium;uranium(2+)
CID 58598683
(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67743532
(5-fluoro-2,3-dihydro-1H-indol-3-yl)methyl acetate
CID 172766683
2-[3-(5-fluoro-2-propylphenyl)propyl]oxirane
CID 145256712
1-(5-fluoro-2-methylphenyl)heptan-4-one
CID 105375483
1-cyclopropyl-4-(2,5-difluorophenyl)butan-1-one
CID 64502889
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
2,4-difluoro-1-pentylbenzene
CID 20770613

Frequently Asked Questions

What is the IUPAC name of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 59532598) is [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O.
What is the InChIKey of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is KGTQOLSGLNVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 334.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 59532598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).