tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H23N3O6 — CID 177331453

IUPACtert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])([2H])Oc1nnc(C=O)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O6/c1-15(2,3)24-13(21)19(14(22)25-16(4,5)6)11-8-10(9-20)17-18-12(11)23-7/h8-9H,1-7H3/i7D3
InChIKeyJCGVNBVZAIXTJT-UKDQJQFQSA-N
MW356.39 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 177331453) has the molecular formula C16H23N3O6 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID177331453
Molecular FormulaC16H23N3O6
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])([2H])Oc1nnc(C=O)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O6/c1-15(2,3)24-13(21)19(14(22)25-16(4,5)6)11-8-10(9-20)17-18-12(11)23-7/h8-9H,1-7H3/i7D3
InChIKeyJCGVNBVZAIXTJT-UKDQJQFQSA-N
XLogP2.97
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
CID 142394012
tert-butyl N-(6-chloro-3-methoxy-5-methylpyridazin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177000065
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168542700
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172820639
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl N-formyl-N-(1,3-thiazol-2-yl)carbamate
CID 141185862
tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172542592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 177331453) is tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [2H]C([2H])([2H])Oc1nnc(C=O)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JCGVNBVZAIXTJT-UKDQJQFQSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-15(2,3)24-13(21)19(14(22)25-16(4,5)6)11-8-10(9-20)17-18-12(11)23-7/h8-9H,1-7H3/i7D3.
What are the key properties of tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 356.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-formyl-3-(trideuteriomethoxy)pyridazin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 177331453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).