tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline

C33H46N4O11 — CID 161170111

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)OC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H18N2O4.C10H18O5.C9H10N2O2/c1-14(2,3)20-13(17)15-7-6-10-4-5-12(16(18)19)8-11(10)9-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h4-5,8H,6-7,9H2,1-3H3;1-6H3;1-2,5,10H,3-4,6H2
InChIKeyURBKNOAOXFHEJG-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.00
Rot. Bonds2

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 161170111) has the molecular formula C33H46N4O11 and a molecular weight of 674.75 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID161170111
Molecular FormulaC33H46N4O11
Molecular Weight674.75 g/mol
Exact Mass674.32
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)OC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H18N2O4.C10H18O5.C9H10N2O2/c1-14(2,3)20-13(17)15-7-6-10-4-5-12(16(18)19)8-11(10)9-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h4-5,8H,6-7,9H2,1-3H3;1-6H3;1-2,5,10H,3-4,6H2
InChIKeyURBKNOAOXFHEJG-UHFFFAOYSA-N
XLogP7.00
TPSA189.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
CID 161247288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 161170111) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)OC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc2c(c1)CNCC2.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is URBKNOAOXFHEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4.C10H18O5.C9H10N2O2/c1-14(2,3)20-13(17)15-7-6-10-4-5-12(16(18)19)8-11(10)9-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h4-5,8H,6-7,9H2,1-3H3;1-6H3;1-2,5,10H,3-4,6H2.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 674.75 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 161170111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).