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

C20H21N3O7 — CID 11945624

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c24-15(21-13-2-1-3-14(9-13)23(28)29)10-30-16(25)6-7-22-19(26)17-11-4-5-12(8-11)18(17)20(22)27/h1-3,9,11-12,17-18H,4-8,10H2,(H,21,24)/t11-,12+,17-,18+
InChIKeyFCIAPXLOVDWPCW-FRVJLOGJSA-N
MW415.40 g/mol
LogP1.50
Rot. Bonds7

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

[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 11945624) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID11945624
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c24-15(21-13-2-1-3-14(9-13)23(28)29)10-30-16(25)6-7-22-19(26)17-11-4-5-12(8-11)18(17)20(22)27/h1-3,9,11-12,17-18H,4-8,10H2,(H,21,24)/t11-,12+,17-,18+
InChIKeyFCIAPXLOVDWPCW-FRVJLOGJSA-N
XLogP1.50
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
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-(3-nitroanilino)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945494
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate
CID 149095083
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175864
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175833
[2-(3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916083
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945650
[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175651
[2-(2-methylanilino)-2-oxoethyl] 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175856
[2-(3-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945446
[2-(3-acetylanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124645736

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 11945624) is [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is FCIAPXLOVDWPCW-FRVJLOGJSA-N. The full InChI is InChI=1S/C20H21N3O7/c24-15(21-13-2-1-3-14(9-13)23(28)29)10-30-16(25)6-7-22-19(26)17-11-4-5-12(8-11)18(17)20(22)27/h1-3,9,11-12,17-18H,4-8,10H2,(H,21,24)/t11-,12+,17-,18+.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 415.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 11945624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).