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

C18H15NO4 — CID 23306279

IUPAC[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C18H15NO4/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/h2-7,9-11,15-16H,1,8H2/t10-,11-,15+,16+/m1/s1
InChIKeyOSOUGEWZMPBJEN-XYPYXGAPSA-N
MW309.32 g/mol
LogP2.09
Rot. Bonds3

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

[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate (PubChem CID 23306279) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
PubChem CID23306279
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C18H15NO4/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/h2-7,9-11,15-16H,1,8H2/t10-,11-,15+,16+/m1/s1
InChIKeyOSOUGEWZMPBJEN-XYPYXGAPSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] prop-2-enoate
CID 544448
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129106811
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
CID 6544618
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872
[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate
CID 7381724
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98151243
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate?
The IUPAC name of [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate (CID 23306279) is [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate?
The canonical SMILES for [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate is C=CC(=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-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate?
The InChIKey is OSOUGEWZMPBJEN-XYPYXGAPSA-N. The full InChI is InChI=1S/C18H15NO4/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/h2-7,9-11,15-16H,1,8H2/t10-,11-,15+,16+/m1/s1.
What are the key properties of [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate?
[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate has a molecular weight of 309.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 23306279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).