2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid

C26H36N2O6 — CID 155180612

IUPAC2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@H](CC(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C26H36N2O6/c1-17(2)12-13-28(4)26(31)32-16-23-18(3)27-34-25(23)20-8-10-21(11-9-20)33-22-7-5-6-19(14-22)15-24(29)30/h8-11,17,19,22H,5-7,12-16H2,1-4H3,(H,29,30)/t19-,22-/m1/s1
InChIKeyDOQLSNZDIAMDOM-DENIHFKCSA-N
MW472.58 g/mol
LogP5.68
Rot. Bonds10

About 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid

2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid (PubChem CID 155180612) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid
PubChem CID155180612
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@H](CC(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C26H36N2O6/c1-17(2)12-13-28(4)26(31)32-16-23-18(3)27-34-25(23)20-8-10-21(11-9-20)33-22-7-5-6-19(14-22)15-24(29)30/h8-11,17,19,22H,5-7,12-16H2,1-4H3,(H,29,30)/t19-,22-/m1/s1
InChIKeyDOQLSNZDIAMDOM-DENIHFKCSA-N
XLogP5.68
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
CID 162769179
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601
[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180609
methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate
CID 155431122
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyl-1,2-oxazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 167131334
3-[[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]cyclobutane-1-carboxylic acid
CID 155415126
5-(4-cyclohexyloxyphenyl)-4-(methoxymethyl)-3-methyl-1,2-oxazole
CID 167131340
1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
CID 142610736
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
trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153823
2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid
CID 166787793

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid (CID 155180612) is 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid is Cc1noc(-c2ccc(O[C@@H]3CCC[C@@H](CC(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C.
What is the InChIKey of 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid?
The InChIKey is DOQLSNZDIAMDOM-DENIHFKCSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-17(2)12-13-28(4)26(31)32-16-23-18(3)27-34-25(23)20-8-10-21(11-9-20)33-22-7-5-6-19(14-22)15-24(29)30/h8-11,17,19,22H,5-7,12-16H2,1-4H3,(H,29,30)/t19-,22-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid?
2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid has a molecular weight of 472.58 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid is sourced from PubChem (CID 155180612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).