ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate

C25H36N8O12 — CID 4311977

IUPACditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N=[N+]=[N-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H36N8O12/c1-20(2,3)42-15(34)24(32(38)39,16(35)43-21(4,5)6)13-27-14(29-19(28-13)30-31-26)25(33(40)41,17(36)44-22(7,8)9)18(37)45-23(10,11)12/h1-12H3
InChIKeyAXHSUUYMAQUSNA-UHFFFAOYSA-N
MW640.61 g/mol
LogP3.12
Rot. Bonds9

About ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate

ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate (PubChem CID 4311977) has the molecular formula C25H36N8O12 and a molecular weight of 640.61 g/mol. Its IUPAC name is ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
PubChem CID4311977
Molecular FormulaC25H36N8O12
Molecular Weight640.61 g/mol
Exact Mass640.25
IUPAC Nameditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N=[N+]=[N-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H36N8O12/c1-20(2,3)42-15(34)24(32(38)39,16(35)43-21(4,5)6)13-27-14(29-19(28-13)30-31-26)25(33(40)41,17(36)44-22(7,8)9)18(37)45-23(10,11)12/h1-12H3
InChIKeyAXHSUUYMAQUSNA-UHFFFAOYSA-N
XLogP3.12
TPSA278.91 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3979792
ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 4553232
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627
tritert-butyl 10-[4-azido-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 53387529
N-(4,6-diazido-1,3,5-triazin-2-yl)nitramide
CID 24990287
CID 101144980
CID 101144980
tert-butyl 6-azido-2,3-dimethylbenzoate
CID 129132973
tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121361750
2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 150375671
tert-butyl (2S)-2-methyl-2-nitropent-4-enoate
CID 10846339
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate
CID 170357689

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The IUPAC name of ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate (CID 4311977) is ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate.
What is the SMILES notation for ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The canonical SMILES for ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N=[N+]=[N-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The InChIKey is AXHSUUYMAQUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O12/c1-20(2,3)42-15(34)24(32(38)39,16(35)43-21(4,5)6)13-27-14(29-19(28-13)30-31-26)25(33(40)41,17(36)44-22(7,8)9)18(37)45-23(10,11)12/h1-12H3.
What are the key properties of ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate has a molecular weight of 640.61 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-azido-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate is sourced from PubChem (CID 4311977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).