[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C24H20N2O7 — CID 11880442

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1
InChIKeyXJACHFFQDNQMHZ-GQSCTRQFSA-N
MW448.43 g/mol
LogP3.17
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 11880442) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID11880442
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1
InChIKeyXJACHFFQDNQMHZ-GQSCTRQFSA-N
XLogP3.17
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98277934
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 98278503
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98281066
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11871277
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3518307
[2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98319698
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98253984

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 11880442) is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is XJACHFFQDNQMHZ-GQSCTRQFSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-10,15-16,20-21H,1-2,11-12H2/t15-,16+,20-,21-/m0/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 448.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 11880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).