methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

C23H23NO5 — CID 100906380

IUPACmethyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](c1ccccc1)N(Cc1ccccc1)C[C@@]3(C)OC2=O
InChIInChI=1S/C23H23NO5/c1-21-15-24(14-16-9-5-3-6-10-16)18(17-11-7-4-8-12-17)13-22(21)23(29-22,19(25)27-2)20(26)28-21/h3-12,18H,13-15H2,1-2H3/t18-,21-,22+,23-/m1/s1
InChIKeyDHGLVUTYAZQSJK-TWHAJKEOSA-N
MW393.44 g/mol
LogP2.63
Rot. Bonds4

About methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (PubChem CID 100906380) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
PubChem CID100906380
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](c1ccccc1)N(Cc1ccccc1)C[C@@]3(C)OC2=O
InChIInChI=1S/C23H23NO5/c1-21-15-24(14-16-9-5-3-6-10-16)18(17-11-7-4-8-12-17)13-22(21)23(29-22,19(25)27-2)20(26)28-21/h3-12,18H,13-15H2,1-2H3/t18-,21-,22+,23-/m1/s1
InChIKeyDHGLVUTYAZQSJK-TWHAJKEOSA-N
XLogP2.63
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 129431446
methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 129440638
methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 98155491
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
CID 3051069
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
(3S,4R,6R)-1-benzyl-3-methyl-6-phenylpiperidine-3,4-diol
CID 124835491
methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate
CID 16742438
methyl (3R,5R,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 50915435
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
CID 73241961

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The IUPAC name of methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (CID 100906380) is methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is COC(=O)[C@]12O[C@]13C[C@H](c1ccccc1)N(Cc1ccccc1)C[C@@]3(C)OC2=O.
What is the InChIKey of methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The InChIKey is DHGLVUTYAZQSJK-TWHAJKEOSA-N. The full InChI is InChI=1S/C23H23NO5/c1-21-15-24(14-16-9-5-3-6-10-16)18(17-11-7-4-8-12-17)13-22(21)23(29-22,19(25)27-2)20(26)28-21/h3-12,18H,13-15H2,1-2H3/t18-,21-,22+,23-/m1/s1.
What are the key properties of methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is sourced from PubChem (CID 100906380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).