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

C18H17NO4 — CID 23306281

IUPAC[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C)c1
InChIInChI=1S/C18H17NO4/c1-9-7-13(23-10(2)20)5-6-14(9)19-17(21)15-11-3-4-12(8-11)16(15)18(19)22/h3-7,11-12,15-16H,8H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyFSHYRXIJLCRZCS-MPTQWLOMSA-N
MW311.34 g/mol
LogP2.23
Rot. Bonds2

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

[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate (PubChem CID 23306281) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate
PubChem CID23306281
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C)c1
InChIInChI=1S/C18H17NO4/c1-9-7-13(23-10(2)20)5-6-14(9)19-17(21)15-11-3-4-12(8-11)16(15)18(19)22/h3-7,11-12,15-16H,8H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyFSHYRXIJLCRZCS-MPTQWLOMSA-N
XLogP2.23
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 ≤ 52.23
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

[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3108981
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3844362
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872
(1R,2S,6S,7S)-4-[4-(3,4-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554471
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
CID 58252772
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate?
The IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate (CID 23306281) is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate.
What is the SMILES notation for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate?
The canonical SMILES for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)c(C)c1.
What is the InChIKey of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate?
The InChIKey is FSHYRXIJLCRZCS-MPTQWLOMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9-7-13(23-10(2)20)5-6-14(9)19-17(21)15-11-3-4-12(8-11)16(15)18(19)22/h3-7,11-12,15-16H,8H2,1-2H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate?
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate has a molecular weight of 311.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate is sourced from PubChem (CID 23306281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).