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

C23H24N2O7 — CID 98140126

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O7/c1-11(2)20(24-21(27)18-14-6-7-15(8-14)19(18)22(24)28)23(29)32-10-17(26)13-5-4-12(3)16(9-13)25(30)31/h4-7,9,11,14-15,18-20H,8,10H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1
InChIKeyIZGZOOROLFHLJL-ZESOOZHZSA-N
MW440.45 g/mol
LogP2.46
Rot. Bonds7

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate (PubChem CID 98140126) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
PubChem CID98140126
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O7/c1-11(2)20(24-21(27)18-14-6-7-15(8-14)19(18)22(24)28)23(29)32-10-17(26)13-5-4-12(3)16(9-13)25(30)31/h4-7,9,11,14-15,18-20H,8,10H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1
InChIKeyIZGZOOROLFHLJL-ZESOOZHZSA-N
XLogP2.46
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.46
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-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98119649
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572644
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572220
[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
[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-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11871277
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4150674
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 2898519
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98140341
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 1338609

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate (CID 98140126) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate is Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The InChIKey is IZGZOOROLFHLJL-ZESOOZHZSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-11(2)20(24-21(27)18-14-6-7-15(8-14)19(18)22(24)28)23(29)32-10-17(26)13-5-4-12(3)16(9-13)25(30)31/h4-7,9,11,14-15,18-20H,8,10H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate has a molecular weight of 440.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate is sourced from PubChem (CID 98140126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).