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

C29H32N2O6 — CID 146448403

IUPAC3-[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
SMILESCc1noc(-c2ccc(C34CCC(CCC(=O)O)(CC3)CO4)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H32N2O6/c1-19-25(30-27(34)36-20(2)21-6-4-3-5-7-21)26(37-31-19)22-8-10-23(11-9-22)29-16-14-28(15-17-29,18-35-29)13-12-24(32)33/h3-11,20H,12-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,28?,29?/m1/s1
InChIKeyPZBKTMNPKAKQKR-NXYBQELWSA-N
MW504.58 g/mol
LogP6.61
Rot. Bonds8

About 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

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 (PubChem CID 146448403) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146448403
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name3-[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
SMILESCc1noc(-c2ccc(C34CCC(CCC(=O)O)(CC3)CO4)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H32N2O6/c1-19-25(30-27(34)36-20(2)21-6-4-3-5-7-21)26(37-31-19)22-8-10-23(11-9-22)29-16-14-28(15-17-29,18-35-29)13-12-24(32)33/h3-11,20H,12-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,28?,29?/m1/s1
InChIKeyPZBKTMNPKAKQKR-NXYBQELWSA-N
XLogP6.61
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
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
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 77107481
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
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-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(C34CCC(CCC(=O)O)(CC3)CO4)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PZBKTMNPKAKQKR-NXYBQELWSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-19-25(30-27(34)36-20(2)21-6-4-3-5-7-21)26(37-31-19)22-8-10-23(11-9-22)29-16-14-28(15-17-29,18-35-29)13-12-24(32)33/h3-11,20H,12-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,28?,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.58 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146448403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).