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

C28H29FN2O6 — CID 166783950

IUPAC2-[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
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H29FN2O6/c1-17-24(30-26(34)36-18(2)19-6-4-3-5-7-19)25(37-31-17)20-8-9-21(22(29)14-20)27-10-12-28(13-11-27,35-16-27)15-23(32)33/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyBXAGZIJWVVFPNQ-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.15
Rot. Bonds7

About 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

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 (PubChem CID 166783950) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166783950
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Name2-[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
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H29FN2O6/c1-17-24(30-26(34)36-18(2)19-6-4-3-5-7-19)25(37-31-17)20-8-9-21(22(29)14-20)27-10-12-28(13-11-27,35-16-27)15-23(32)33/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyBXAGZIJWVVFPNQ-UHFFFAOYSA-N
XLogP6.15
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 163951679
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
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890
3-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]propanoic acid
CID 146448403
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90310367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BXAGZIJWVVFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-17-24(30-26(34)36-18(2)19-6-4-3-5-7-19)25(37-31-17)20-8-9-21(22(29)14-20)27-10-12-28(13-11-27,35-16-27)15-23(32)33/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 508.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166783950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).