2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid

C26H30FNO6 — CID 159170554

IUPAC2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)CO4)c(F)c2)c1CC(=O)O[C@H](C)C1CC1
InChIInChI=1S/C26H30FNO6/c1-15-19(12-23(31)33-16(2)17-3-4-17)24(34-28-15)18-5-6-20(21(27)11-18)26-9-7-25(8-10-26,14-32-26)13-22(29)30/h5-6,11,16-17H,3-4,7-10,12-14H2,1-2H3,(H,29,30)/t16-,25?,26?/m1/s1
InChIKeyKLQBXOXYXCRFSA-YEGPNJTKSA-N
MW471.53 g/mol
LogP4.93
Rot. Bonds8

About 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid

2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid (PubChem CID 159170554) has the molecular formula C26H30FNO6 and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid
PubChem CID159170554
Molecular FormulaC26H30FNO6
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)CO4)c(F)c2)c1CC(=O)O[C@H](C)C1CC1
InChIInChI=1S/C26H30FNO6/c1-15-19(12-23(31)33-16(2)17-3-4-17)24(34-28-15)18-5-6-20(21(27)11-18)26-9-7-25(8-10-26,14-32-26)13-22(29)30/h5-6,11,16-17H,3-4,7-10,12-14H2,1-2H3,(H,29,30)/t16-,25?,26?/m1/s1
InChIKeyKLQBXOXYXCRFSA-YEGPNJTKSA-N
XLogP4.93
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 158234143
trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 157370223
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 157104153
2-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 166783950
1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539372
2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 166783965
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660
cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
CID 163818873
1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58539688

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid (CID 159170554) is 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid is Cc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)CO4)c(F)c2)c1CC(=O)O[C@H](C)C1CC1.
What is the InChIKey of 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid?
The InChIKey is KLQBXOXYXCRFSA-YEGPNJTKSA-N. The full InChI is InChI=1S/C26H30FNO6/c1-15-19(12-23(31)33-16(2)17-3-4-17)24(34-28-15)18-5-6-20(21(27)11-18)26-9-7-25(8-10-26,14-32-26)13-22(29)30/h5-6,11,16-17H,3-4,7-10,12-14H2,1-2H3,(H,29,30)/t16-,25?,26?/m1/s1.
What are the key properties of 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid?
2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid has a molecular weight of 471.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetic acid is sourced from PubChem (CID 159170554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).