[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate

C26H22N2O7 — CID 98123135

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O7/c29-21(16-8-10-19(11-9-16)28(33)34)14-35-26(32)20(12-15-4-2-1-3-5-15)27-24(30)22-17-6-7-18(13-17)23(22)25(27)31/h1-11,17-18,20,22-23H,12-14H2/t17-,18-,20+,22-,23+/m0/s1
InChIKeyLKVDQJQXVPBMDS-SWCJPYALSA-N
MW474.47 g/mol
LogP2.74
Rot. Bonds8

About [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate

[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate (PubChem CID 98123135) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
PubChem CID98123135
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O7/c29-21(16-8-10-19(11-9-16)28(33)34)14-35-26(32)20(12-15-4-2-1-3-5-15)27-24(30)22-17-6-7-18(13-17)23(22)25(27)31/h1-11,17-18,20,22-23H,12-14H2/t17-,18-,20+,22-,23+/m0/s1
InChIKeyLKVDQJQXVPBMDS-SWCJPYALSA-N
XLogP2.74
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124720676
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124714935
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98278298
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 6550074
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 124713725
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645684
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124723841
phenacyl (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136331
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanoate
CID 2906533
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98173049
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 124717563

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate (CID 98123135) is [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate is O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate?
The InChIKey is LKVDQJQXVPBMDS-SWCJPYALSA-N. The full InChI is InChI=1S/C26H22N2O7/c29-21(16-8-10-19(11-9-16)28(33)34)14-35-26(32)20(12-15-4-2-1-3-5-15)27-24(30)22-17-6-7-18(13-17)23(22)25(27)31/h1-11,17-18,20,22-23H,12-14H2/t17-,18-,20+,22-,23+/m0/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate?
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate has a molecular weight of 474.47 g/mol, XLogP of 2.74, 8 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] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 98123135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).