3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid

C28H38N4O5 — CID 146447441

IUPAC3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid
SMILESCC(C1CCC1)N(C)C(=O)OCc1c(-c2ccc(C34CCC(CCC(=O)O)(CC3)OC4)cc2)nnn1C
InChIInChI=1S/C28H38N4O5/c1-19(20-5-4-6-20)31(2)26(35)36-17-23-25(29-30-32(23)3)21-7-9-22(10-8-21)27-13-15-28(16-14-27,37-18-27)12-11-24(33)34/h7-10,19-20H,4-6,11-18H2,1-3H3,(H,33,34)
InChIKeyABTXNYBLRGJWMG-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.68
Rot. Bonds9

About 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid

3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid (PubChem CID 146447441) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid
PubChem CID146447441
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid
SMILESCC(C1CCC1)N(C)C(=O)OCc1c(-c2ccc(C34CCC(CCC(=O)O)(CC3)OC4)cc2)nnn1C
InChIInChI=1S/C28H38N4O5/c1-19(20-5-4-6-20)31(2)26(35)36-17-23-25(29-30-32(23)3)21-7-9-22(10-8-21)27-13-15-28(16-14-27,37-18-27)12-11-24(33)34/h7-10,19-20H,4-6,11-18H2,1-3H3,(H,33,34)
InChIKeyABTXNYBLRGJWMG-UHFFFAOYSA-N
XLogP4.68
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid with MolForge

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Related Compounds

5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid
CID 146447865
[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate
CID 135379838
[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl N-methyl-N-(1-propylcyclopropyl)carbamate
CID 135379842
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163469234
[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163497442
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(1-ethylcyclopropyl)-N-methylcarbamate
CID 154936276
trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid
CID 155151295
3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155745662
[5-[6-ethyl-5-[(2S)-spiro[2.5]octan-2-yl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 145423830
CID 158872840
CID 158872840
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 154936020

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid (CID 146447441) is 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid is CC(C1CCC1)N(C)C(=O)OCc1c(-c2ccc(C34CCC(CCC(=O)O)(CC3)OC4)cc2)nnn1C.
What is the InChIKey of 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid?
The InChIKey is ABTXNYBLRGJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-19(20-5-4-6-20)31(2)26(35)36-17-23-25(29-30-32(23)3)21-7-9-22(10-8-21)27-13-15-28(16-14-27,37-18-27)12-11-24(33)34/h7-10,19-20H,4-6,11-18H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid?
3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[[1-cyclobutylethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]propanoic acid is sourced from PubChem (CID 146447441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).