6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate

C24H26N2O4 — CID 23259378

IUPAC6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate
SMILESCCOC(=O)N1[C@]2(C)[C@@H]3[C@@H]([C@H](c4ccccc4)N3C(=O)OCc3ccccc3)[C@]12C
InChIInChI=1S/C24H26N2O4/c1-4-29-22(28)26-23(2)18-19(17-13-9-6-10-14-17)25(20(18)24(23,26)3)21(27)30-15-16-11-7-5-8-12-16/h5-14,18-20H,4,15H2,1-3H3/t18-,19+,20+,23+,24-,26?/m1/s1
InChIKeySZQMBAZSJPATTH-VGIYHDTRSA-N
MW406.48 g/mol
LogP4.37
Rot. Bonds4

About 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate

6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate (PubChem CID 23259378) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate
PubChem CID23259378
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate
SMILESCCOC(=O)N1[C@]2(C)[C@@H]3[C@@H]([C@H](c4ccccc4)N3C(=O)OCc3ccccc3)[C@]12C
InChIInChI=1S/C24H26N2O4/c1-4-29-22(28)26-23(2)18-19(17-13-9-6-10-14-17)25(20(18)24(23,26)3)21(27)30-15-16-11-7-5-8-12-16/h5-14,18-20H,4,15H2,1-3H3/t18-,19+,20+,23+,24-,26?/m1/s1
InChIKeySZQMBAZSJPATTH-VGIYHDTRSA-N
XLogP4.37
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate (CID 23259378) is 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate is CCOC(=O)N1[C@]2(C)[C@@H]3[C@@H]([C@H](c4ccccc4)N3C(=O)OCc3ccccc3)[C@]12C.
What is the InChIKey of 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate?
The InChIKey is SZQMBAZSJPATTH-VGIYHDTRSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-29-22(28)26-23(2)18-19(17-13-9-6-10-14-17)25(20(18)24(23,26)3)21(27)30-15-16-11-7-5-8-12-16/h5-14,18-20H,4,15H2,1-3H3/t18-,19+,20+,23+,24-,26?/m1/s1.
What are the key properties of 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate?
6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate is sourced from PubChem (CID 23259378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).