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

C22H25NO5 — CID 11880230

IUPACphenacyl (2S)-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)c1ccccc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H25NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-7,12,14-15,17-19H,8-11H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1
InChIKeyAZSICOQEDAIREZ-PTIUUAQKSA-N
MW383.44 g/mol
LogP2.47
Rot. Bonds6

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

phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (PubChem CID 11880230) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Namephenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
PubChem CID11880230
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namephenacyl (2S)-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)c1ccccc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C22H25NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-7,12,14-15,17-19H,8-11H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1
InChIKeyAZSICOQEDAIREZ-PTIUUAQKSA-N
XLogP2.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenacyl (2S)-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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Launch Full Analysis

Related Compounds

[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
[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-methylphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124728243
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894334
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98335637
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98119649
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 7120896
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate
CID 11880923
[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
phenacyl (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093621
phenacyl (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093616
[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

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The IUPAC name of phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (CID 11880230) is phenacyl (2S)-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 phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The canonical SMILES for phenacyl (2S)-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)c1ccccc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The InChIKey is AZSICOQEDAIREZ-PTIUUAQKSA-N. The full InChI is InChI=1S/C22H25NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-7,12,14-15,17-19H,8-11H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1.
What are the key properties of phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
phenacyl (2S)-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 383.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-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 11880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).