trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C25H34N2O6 — CID 155180704

IUPACtrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C25H34N2O6/c1-16(2)12-13-27(4)25(30)31-15-22-17(3)26-33-23(22)18-8-10-20(11-9-18)32-21-7-5-6-19(14-21)24(28)29/h8-11,16,19,21H,5-7,12-15H2,1-4H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyJTMIIRSIYTYXKA-FPOVZHCZSA-N
MW458.56 g/mol
LogP5.29
Rot. Bonds9

About trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155180704) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155180704
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nametrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C25H34N2O6/c1-16(2)12-13-27(4)25(30)31-15-22-17(3)26-33-23(22)18-8-10-20(11-9-18)32-21-7-5-6-19(14-21)24(28)29/h8-11,16,19,21H,5-7,12-15H2,1-4H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyJTMIIRSIYTYXKA-FPOVZHCZSA-N
XLogP5.29
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 706052
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146814403
trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 150009801
trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155153661
trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166634606
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2998368
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4637858
{Cyclohexyl-[4-(5-phenyl-isoxazol-3-ylmethoxy)-phenyl]-methoxyimino}-acetic acid
CID 10646479
{1-[(3,5-Dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone
CID 16189983
[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 25163309
4-[4-[(3-Phenyl-5-propan-2-yl-1,2-oxazol-4-yl)methoxy]phenyl]butanoic acid
CID 156009767
trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166627790

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155180704) is trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C.
What is the InChIKey of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JTMIIRSIYTYXKA-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-16(2)12-13-27(4)25(30)31-15-22-17(3)26-33-23(22)18-8-10-20(11-9-18)32-21-7-5-6-19(14-21)24(28)29/h8-11,16,19,21H,5-7,12-15H2,1-4H3,(H,28,29)/t19-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).