2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C17H24N2O4 — CID 156571981

IUPAC2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCNc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-11-12(14(19)15(20)22-5)7-6-8-13(11)18-4/h6-8,14,18H,9-10H2,1-5H3
InChIKeyKMGLISGTJMZZKW-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds2

About 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 156571981) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID156571981
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCNc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-11-12(14(19)15(20)22-5)7-6-8-13(11)18-4/h6-8,14,18H,9-10H2,1-5H3
InChIKeyKMGLISGTJMZZKW-UHFFFAOYSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 129389054
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 159739944
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 156571981) is 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CNc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C(=O)OC.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is KMGLISGTJMZZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-11-12(14(19)15(20)22-5)7-6-8-13(11)18-4/h6-8,14,18H,9-10H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 156571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).