5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate

C21H25N3O6 — CID 149095083

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)OCCCCCN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C21H25N3O6/c25-19-17-13-7-8-14(11-13)18(17)20(26)23(19)9-2-1-3-10-30-21(27)22-15-5-4-6-16(12-15)24(28)29/h4-6,12-14,17-18H,1-3,7-11H2,(H,22,27)
InChIKeyGBGUQZXATWULTB-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.34
Rot. Bonds8

About 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate (PubChem CID 149095083) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate
PubChem CID149095083
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)OCCCCCN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C21H25N3O6/c25-19-17-13-7-8-14(11-13)18(17)20(26)23(19)9-2-1-3-10-30-21(27)22-15-5-4-6-16(12-15)24(28)29/h4-6,12-14,17-18H,1-3,7-11H2,(H,22,27)
InChIKeyGBGUQZXATWULTB-UHFFFAOYSA-N
XLogP3.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(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
[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
propyl N-(3-nitrophenyl)carbamate
CID 522989
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
(2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 41065784
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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 124764241
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9410980
[2-(3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916083
butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
CID 2248452

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate (CID 149095083) is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate is O=C(Nc1cccc([N+](=O)[O-])c1)OCCCCCN1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate?
The InChIKey is GBGUQZXATWULTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c25-19-17-13-7-8-14(11-13)18(17)20(26)23(19)9-2-1-3-10-30-21(27)22-15-5-4-6-16(12-15)24(28)29/h4-6,12-14,17-18H,1-3,7-11H2,(H,22,27).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate?
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate has a molecular weight of 415.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentyl N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 149095083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).