tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate

C15H23NO3 — CID 54756909

IUPACtert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
SMILESCC1=C2CCN(C(=O)OC(C)(C)C)CC2CCC1=O
InChIInChI=1S/C15H23NO3/c1-10-12-7-8-16(14(18)19-15(2,3)4)9-11(12)5-6-13(10)17/h11H,5-9H2,1-4H3
InChIKeyGRVBKAOLVAATPH-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.92
Rot. Bonds

About tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate

tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate (PubChem CID 54756909) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
PubChem CID54756909
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
SMILESCC1=C2CCN(C(=O)OC(C)(C)C)CC2CCC1=O
InChIInChI=1S/C15H23NO3/c1-10-12-7-8-16(14(18)19-15(2,3)4)9-11(12)5-6-13(10)17/h11H,5-9H2,1-4H3
InChIKeyGRVBKAOLVAATPH-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate (CID 54756909) is tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate is CC1=C2CCN(C(=O)OC(C)(C)C)CC2CCC1=O.
What is the InChIKey of tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The InChIKey is GRVBKAOLVAATPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-12-7-8-16(14(18)19-15(2,3)4)9-11(12)5-6-13(10)17/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 54756909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).