[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate

C21H27N3O4 — CID 124729237

IUPAC[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyFYEIDGSPIAQXJJ-BHIYHBOVSA-N
MW385.46 g/mol
LogP3.33
Rot. Bonds5

About [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate

[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate (PubChem CID 124729237) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
PubChem CID124729237
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyFYEIDGSPIAQXJJ-BHIYHBOVSA-N
XLogP3.33
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate with MolForge

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Related Compounds

[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
CID 99809878
2-[cyclopropyl-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 119203581
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119622999
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 91643163
5-methyl-N-(piperidin-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119461578
5-methyl-N-(2-piperidin-3-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119556632

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate (CID 124729237) is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The canonical SMILES for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate is Cc1c(C(=O)O[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The InChIKey is FYEIDGSPIAQXJJ-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19-/m1/s1.
What are the key properties of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 124729237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).