2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride

C16H23ClN2O6 — CID 141480955

IUPAC2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)C1CC2CC=C([N+](=O)[O-])C=C2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C16H22N2O6.ClH/c1-16(2,3)24-15(20)17-9-11-7-12(18(21)22)6-5-10(11)8-13(17)14(19)23-4;/h6-7,10,13H,5,8-9H2,1-4H3;1H
InChIKeyXEBDBJQTJYIJKX-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.70
Rot. Bonds2

About 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride

2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride (PubChem CID 141480955) has the molecular formula C16H23ClN2O6 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride
PubChem CID141480955
Molecular FormulaC16H23ClN2O6
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Name2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)C1CC2CC=C([N+](=O)[O-])C=C2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C16H22N2O6.ClH/c1-16(2,3)24-15(20)17-9-11-7-12(18(21)22)6-5-10(11)8-13(17)14(19)23-4;/h6-7,10,13H,5,8-9H2,1-4H3;1H
InChIKeyXEBDBJQTJYIJKX-UHFFFAOYSA-N
XLogP2.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate
CID 141480956
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 67387068
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride (CID 141480955) is 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride is COC(=O)C1CC2CC=C([N+](=O)[O-])C=C2CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride?
The InChIKey is XEBDBJQTJYIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6.ClH/c1-16(2,3)24-15(20)17-9-11-7-12(18(21)22)6-5-10(11)8-13(17)14(19)23-4;/h6-7,10,13H,5,8-9H2,1-4H3;1H.
What are the key properties of 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride?
2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 141480955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).