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

C18H17NO4 — CID 6544618

IUPAC[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C18H17NO4/c1-2-14(20)23-13-5-3-4-12(9-13)19-17(21)15-10-6-7-11(8-10)16(15)18(19)22/h3-7,9-11,15-16H,2,8H2,1H3/t10-,11+,15-,16-/m0/s1
InChIKeyMVSPBAXYOQYFKB-OJXGSEEGSA-N
MW311.34 g/mol
LogP2.31
Rot. Bonds3

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

[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate (PubChem CID 6544618) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
PubChem CID6544618
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C18H17NO4/c1-2-14(20)23-13-5-3-4-12(9-13)19-17(21)15-10-6-7-11(8-10)16(15)18(19)22/h3-7,9-11,15-16H,2,8H2,1H3/t10-,11+,15-,16-/m0/s1
InChIKeyMVSPBAXYOQYFKB-OJXGSEEGSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate?
The IUPAC name of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate (CID 6544618) is [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate.
What is the SMILES notation for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate?
The canonical SMILES for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate is CCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1.
What is the InChIKey of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate?
The InChIKey is MVSPBAXYOQYFKB-OJXGSEEGSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-14(20)23-13-5-3-4-12(9-13)19-17(21)15-10-6-7-11(8-10)16(15)18(19)22/h3-7,9-11,15-16H,2,8H2,1H3/t10-,11+,15-,16-/m0/s1.
What are the key properties of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate?
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate is sourced from PubChem (CID 6544618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).