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

C14H11NO5 — CID 124578412

IUPAC[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
SMILESO=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1
InChIInChI=1S/C14H11NO5/c16-12-10-7-3-4-8(6-7)11(10)13(17)15(12)20-14(18)9-2-1-5-19-9/h1-5,7-8,10-11H,6H2/t7-,8-,10-,11+/m0/s1
InChIKeyNNIJJCYPTBOVEC-MPKXCIJOSA-N
MW273.24 g/mol
LogP1.16
Rot. Bonds2

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

[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate (PubChem CID 124578412) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
PubChem CID124578412
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
SMILESO=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1
InChIInChI=1S/C14H11NO5/c16-12-10-7-3-4-8(6-7)11(10)13(17)15(12)20-14(18)9-2-1-5-19-9/h1-5,7-8,10-11H,6H2/t7-,8-,10-,11+/m0/s1
InChIKeyNNIJJCYPTBOVEC-MPKXCIJOSA-N
XLogP1.16
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.16
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'}

Analyze [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate with MolForge

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Related Compounds

[4-chloro-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98280068
[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98225230
[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 99947876
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44516170
[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
CID 98511397
N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]furan-2-carboxamide
CID 2906713
N-[2-chloro-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]furan-2-carboxamide
CID 23306451
(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,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)propanoate
CID 5152518
[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] furan-2-carboxylate
CID 124715033

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The IUPAC name of [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate (CID 124578412) is [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate.
What is the SMILES notation for [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The canonical SMILES for [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate is O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1.
What is the InChIKey of [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The InChIKey is NNIJJCYPTBOVEC-MPKXCIJOSA-N. The full InChI is InChI=1S/C14H11NO5/c16-12-10-7-3-4-8(6-7)11(10)13(17)15(12)20-14(18)9-2-1-5-19-9/h1-5,7-8,10-11H,6H2/t7-,8-,10-,11+/m0/s1.
What are the key properties of [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate has a molecular weight of 273.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate is sourced from PubChem (CID 124578412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).