2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C17H20N2O4 — CID 46872566

IUPAC2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C#N)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-13-7-11(9-18)5-6-12(13)8-14(19)15(20)22-4/h5-7,14H,8,10H2,1-4H3/t14-/m0/s1
InChIKeyRQNPUMMHEVPLBM-AWEZNQCLSA-N
MW316.36 g/mol
LogP2.39
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 46872566) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID46872566
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C#N)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-13-7-11(9-18)5-6-12(13)8-14(19)15(20)22-4/h5-7,14H,8,10H2,1-4H3/t14-/m0/s1
InChIKeyRQNPUMMHEVPLBM-AWEZNQCLSA-N
XLogP2.39
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 46872566) is 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)[C@@H]1Cc2ccc(C#N)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is RQNPUMMHEVPLBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-10-13-7-11(9-18)5-6-12(13)8-14(19)15(20)22-4/h5-7,14H,8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 46872566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).