2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

C19H25NO4 — CID 170083787

IUPAC2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H25NO4/c1-6-7-13-10-14(17(21)23-5)11-15-12-20(9-8-16(13)15)18(22)24-19(2,3)4/h6,10-11H,1,7-9,12H2,2-5H3
InChIKeyHGYLQIADDNWQPH-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.49
Rot. Bonds3

About 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (PubChem CID 170083787) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
PubChem CID170083787
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H25NO4/c1-6-7-13-10-14(17(21)23-5)11-15-12-20(9-8-16(13)15)18(22)24-19(2,3)4/h6,10-11H,1,7-9,12H2,2-5H3
InChIKeyHGYLQIADDNWQPH-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (CID 170083787) is 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is C=CCc1cc(C(=O)OC)cc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The InChIKey is HGYLQIADDNWQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-7-13-10-14(17(21)23-5)11-15-12-20(9-8-16(13)15)18(22)24-19(2,3)4/h6,10-11H,1,7-9,12H2,2-5H3.
What are the key properties of 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 170083787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).