2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C17H22N2O6 — CID 90083413

IUPAC2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6/c1-5-24-15(20)14-9-12-8-13(19(22)23)7-6-11(12)10-18(14)16(21)25-17(2,3)4/h6-8,14H,5,9-10H2,1-4H3
InChIKeyLFLYWFDZDOCSKH-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.82
Rot. Bonds3

About 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 90083413) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID90083413
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6/c1-5-24-15(20)14-9-12-8-13(19(22)23)7-6-11(12)10-18(14)16(21)25-17(2,3)4/h6-8,14H,5,9-10H2,1-4H3
InChIKeyLFLYWFDZDOCSKH-UHFFFAOYSA-N
XLogP2.82
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.82
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'}

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Related Compounds

N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
CID 23646399
N-[(3S)-2-[(tert-butoxy)carbonyl]-3-[(2-methylpropoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
CID 23646400
Tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate
CID 68569521
ethyl (R)-1-(3-(2-nitrophenyl)propanoyl)piperidine-2-carboxylate
CID 71231421
2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 129196008
methyl 7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 87332998
methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 87332999
(1S)-1-methyl-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 140113837
methyl 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11666755
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
Diethyl 2-acetyl-7-nitro-1,2,3,4-tetrahydroisoquinoline-3,3-dicarboxylate
CID 129691472
1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 134925772

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 90083413) is 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is LFLYWFDZDOCSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-5-24-15(20)14-9-12-8-13(19(22)23)7-6-11(12)10-18(14)16(21)25-17(2,3)4/h6-8,14H,5,9-10H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.82, 3 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-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 90083413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).