[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate

C18H17NO4 — CID 7030872

IUPAC[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3/t11-,12+,15-,16-/m1/s1
InChIKeyVYTIHJCAZFZCNH-NOXHYTERSA-N
MW311.34 g/mol
LogP2.31
Rot. Bonds2

About [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate

[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate (PubChem CID 7030872) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
PubChem CID7030872
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3/t11-,12+,15-,16-/m1/s1
InChIKeyVYTIHJCAZFZCNH-NOXHYTERSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
CID 6544618
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 761230
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] prop-2-enoate
CID 544448
[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
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate?
The IUPAC name of [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate (CID 7030872) is [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate?
The canonical SMILES for [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c1.
What is the InChIKey of [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate?
The InChIKey is VYTIHJCAZFZCNH-NOXHYTERSA-N. The full InChI is InChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3/t11-,12+,15-,16-/m1/s1.
What are the key properties of [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate?
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate has a molecular weight of 311.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate is sourced from PubChem (CID 7030872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).