[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate

C22H25FN2O5 — CID 11937517

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H25FN2O5/c1-11(2)19(22(29)30-10-16(26)24-15-7-5-14(23)6-8-15)25-20(27)17-12-3-4-13(9-12)18(17)21(25)28/h5-8,11-13,17-19H,3-4,9-10H2,1-2H3,(H,24,26)/t12-,13+,17-,18-,19+/m0/s1
InChIKeyKHHHIOZVEALRMV-LOJOQKOYSA-N
MW416.45 g/mol
LogP2.36
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate

[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (PubChem CID 11937517) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
PubChem CID11937517
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H25FN2O5/c1-11(2)19(22(29)30-10-16(26)24-15-7-5-14(23)6-8-15)25-20(27)17-12-3-4-13(9-12)18(17)21(25)28/h5-8,11-13,17-19H,3-4,9-10H2,1-2H3,(H,24,26)/t12-,13+,17-,18-,19+/m0/s1
InChIKeyKHHHIOZVEALRMV-LOJOQKOYSA-N
XLogP2.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 124769592
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945540
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 21175044
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945577
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175784
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945580
phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11880230
2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)acetamide
CID 7014575
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175739
[2-(3-chloroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945533
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 19181185
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11871277

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (CID 11937517) is [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The InChIKey is KHHHIOZVEALRMV-LOJOQKOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-11(2)19(22(29)30-10-16(26)24-15-7-5-14(23)6-8-15)25-20(27)17-12-3-4-13(9-12)18(17)21(25)28/h5-8,11-13,17-19H,3-4,9-10H2,1-2H3,(H,24,26)/t12-,13+,17-,18-,19+/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate has a molecular weight of 416.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate is sourced from PubChem (CID 11937517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).