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

C18H28N2O3 — CID 153279066

IUPACtert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILES[C-]#[N+]C1CC2(C)CN(C(=O)OC(C)(C)C)CCC2C(C)(C)C1=O
InChIInChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20/h12-13H,8-11H2,1-6H3
InChIKeyLMFPGTUQXFQDMS-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.54
Rot. Bonds

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

tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (PubChem CID 153279066) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
PubChem CID153279066
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILES[C-]#[N+]C1CC2(C)CN(C(=O)OC(C)(C)C)CCC2C(C)(C)C1=O
InChIInChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20/h12-13H,8-11H2,1-6H3
InChIKeyLMFPGTUQXFQDMS-UHFFFAOYSA-N
XLogP3.54
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 146248477
tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 169023978
tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
CID 131141075
tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 153279153
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (CID 153279066) is tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is [C-]#[N+]C1CC2(C)CN(C(=O)OC(C)(C)C)CCC2C(C)(C)C1=O.
What is the InChIKey of tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The InChIKey is LMFPGTUQXFQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20/h12-13H,8-11H2,1-6H3.
What are the key properties of tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 153279066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).