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

C26H27NO4 — CID 7439321

IUPAC(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
SMILESCc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1C
InChIInChI=1S/C26H27NO4/c1-15-7-6-10-21(16(15)2)31-26(30)20(13-17-8-4-3-5-9-17)27-24(28)22-18-11-12-19(14-18)23(22)25(27)29/h3-10,18-20,22-23H,11-14H2,1-2H3/t18-,19+,20-,22+,23-/m0/s1
InChIKeyPQBLVODFEIOMIT-SSQPMERFSA-N
MW417.51 g/mol
LogP3.85
Rot. Bonds5

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

(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate (PubChem CID 7439321) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
PubChem CID7439321
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
SMILESCc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1C
InChIInChI=1S/C26H27NO4/c1-15-7-6-10-21(16(15)2)31-26(30)20(13-17-8-4-3-5-9-17)27-24(28)22-18-11-12-19(14-18)23(22)25(27)29/h3-10,18-20,22-23H,11-14H2,1-2H3/t18-,19+,20-,22+,23-/m0/s1
InChIKeyPQBLVODFEIOMIT-SSQPMERFSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 18555337
(2,3-dimethylphenyl) (2S)-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-phenylpropanoate
CID 124718041
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2,3-dimethylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
CID 2937126
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124536693
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
(2S)-N-(2,5-dimethylphenyl)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98214363
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11893024
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2R)-N-(4-bromo-2-methylphenyl)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98338676

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The IUPAC name of (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate (CID 7439321) is (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The canonical SMILES for (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate is Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1C.
What is the InChIKey of (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The InChIKey is PQBLVODFEIOMIT-SSQPMERFSA-N. The full InChI is InChI=1S/C26H27NO4/c1-15-7-6-10-21(16(15)2)31-26(30)20(13-17-8-4-3-5-9-17)27-24(28)22-18-11-12-19(14-18)23(22)25(27)29/h3-10,18-20,22-23H,11-14H2,1-2H3/t18-,19+,20-,22+,23-/m0/s1.
What are the key properties of (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate has a molecular weight of 417.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 7439321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).