3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate

C16H14NO5- — CID 5152518

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate
SMILESO=C([O-])CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H15NO5/c18-12(19)7-10(11-2-1-5-22-11)17-15(20)13-8-3-4-9(6-8)14(13)16(17)21/h1-5,8-10,13-14H,6-7H2,(H,18,19)/p-1
InChIKeyLBQJCSNPNIVDQG-UHFFFAOYSA-M
MW300.29 g/mol
LogP0.27
Rot. Bonds4

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate (PubChem CID 5152518) has the molecular formula C16H14NO5- and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate
PubChem CID5152518
Molecular FormulaC16H14NO5-
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate
SMILESO=C([O-])CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H15NO5/c18-12(19)7-10(11-2-1-5-22-11)17-15(20)13-8-3-4-9(6-8)14(13)16(17)21/h1-5,8-10,13-14H,6-7H2,(H,18,19)/p-1
InChIKeyLBQJCSNPNIVDQG-UHFFFAOYSA-M
XLogP0.27
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011
(3R)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-(furan-2-yl)propanoic acid
CID 124780926
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-quinoxalin-6-ylpropanamide
CID 54775083
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 54775124
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(5-bromofuran-2-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54775301
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 124578412
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]propanamide
CID 98485288
(1R,2S,6R,7R)-4-[[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl-(furan-2-ylmethyl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125027432
(3R)-3-azaniumyl-3-(furan-2-yl)propanoate
CID 7145288
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide
CID 54775064

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate (CID 5152518) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate is O=C([O-])CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate?
The InChIKey is LBQJCSNPNIVDQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO5/c18-12(19)7-10(11-2-1-5-22-11)17-15(20)13-8-3-4-9(6-8)14(13)16(17)21/h1-5,8-10,13-14H,6-7H2,(H,18,19)/p-1.
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate has a molecular weight of 300.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate is sourced from PubChem (CID 5152518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).