[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate

C17H21N3O3 — CID 98787502

IUPAC[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
SMILESCn1nnc2cc(C(=O)O[C@@H]3[C@H]4CCCO[C@@H]4C3(C)C)ccc21
InChIInChI=1S/C17H21N3O3/c1-17(2)14-11(5-4-8-22-14)15(17)23-16(21)10-6-7-13-12(9-10)18-19-20(13)3/h6-7,9,11,14-15H,4-5,8H2,1-3H3/t11-,14-,15+/m0/s1
InChIKeyORPQJHAPIJUETK-TUKIKUTGSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds2

About [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate (PubChem CID 98787502) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
PubChem CID98787502
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
SMILESCn1nnc2cc(C(=O)O[C@@H]3[C@H]4CCCO[C@@H]4C3(C)C)ccc21
InChIInChI=1S/C17H21N3O3/c1-17(2)14-11(5-4-8-22-14)15(17)23-16(21)10-6-7-13-12(9-10)18-19-20(13)3/h6-7,9,11,14-15H,4-5,8H2,1-3H3/t11-,14-,15+/m0/s1
InChIKeyORPQJHAPIJUETK-TUKIKUTGSA-N
XLogP2.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate?
The IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate (CID 98787502) is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate?
The canonical SMILES for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate is Cn1nnc2cc(C(=O)O[C@@H]3[C@H]4CCCO[C@@H]4C3(C)C)ccc21.
What is the InChIKey of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate?
The InChIKey is ORPQJHAPIJUETK-TUKIKUTGSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2)14-11(5-4-8-22-14)15(17)23-16(21)10-6-7-13-12(9-10)18-19-20(13)3/h6-7,9,11,14-15H,4-5,8H2,1-3H3/t11-,14-,15+/m0/s1.
What are the key properties of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate?
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate is sourced from PubChem (CID 98787502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).