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

C17H29NO3 — CID 146248477

IUPACtert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(C)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C17H29NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12H,7-11H2,1-6H3/t12?,17-/m0/s1
InChIKeyNYBDTVQXWAAXDH-TYJDENFWSA-N
MW295.42 g/mol
LogP3.64
Rot. Bonds

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

tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (PubChem CID 146248477) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
PubChem CID146248477
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(C)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C17H29NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12H,7-11H2,1-6H3/t12?,17-/m0/s1
InChIKeyNYBDTVQXWAAXDH-TYJDENFWSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (8aR)-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 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 153279066
tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
CID 131141075
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
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 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (CID 146248477) is tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C)(C)C(=O)CC[C@@]2(C)C1.
What is the InChIKey of tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The InChIKey is NYBDTVQXWAAXDH-TYJDENFWSA-N. The full InChI is InChI=1S/C17H29NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12H,7-11H2,1-6H3/t12?,17-/m0/s1.
What are the key properties of tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 146248477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).