tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C22H22N4O6 — CID 10114013

IUPACtert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17-18H,10-11H2,1-3H3
InChIKeyYBKVFRWWSSDFHO-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 10114013) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID10114013
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17-18H,10-11H2,1-3H3
InChIKeyYBKVFRWWSSDFHO-UHFFFAOYSA-N
XLogP3.28
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 10114013) is tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21.
What is the InChIKey of tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is YBKVFRWWSSDFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17-18H,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-nitronaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 10114013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).