methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate

C21H25NO4 — CID 11210462

IUPACmethyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@@H]1OC[C@@H](c3ccccc3)N1C2=O
InChIInChI=1S/C21H25NO4/c1-13-9-16-10-18-22(17(12-26-18)15-7-5-4-6-8-15)19(23)21(16,11-14(13)2)20(24)25-3/h4-8,16-18H,9-12H2,1-3H3/t16-,17-,18-,21+/m0/s1
InChIKeyUWEQGHKBHGCAHG-RYLXDESZSA-N
MW355.43 g/mol
LogP3.22
Rot. Bonds2

About methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate

methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate (PubChem CID 11210462) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
PubChem CID11210462
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@@H]1OC[C@@H](c3ccccc3)N1C2=O
InChIInChI=1S/C21H25NO4/c1-13-9-16-10-18-22(17(12-26-18)15-7-5-4-6-8-15)19(23)21(16,11-14(13)2)20(24)25-3/h4-8,16-18H,9-12H2,1-3H3/t16-,17-,18-,21+/m0/s1
InChIKeyUWEQGHKBHGCAHG-RYLXDESZSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate with MolForge

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Related Compounds

methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
(3R,8R,8aS)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10944698
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
ethyl (3R,5aS,9aS,9bS)-7,8-dimethyl-5-oxo-3-phenyl-1,3,6,9,9a,9b-hexahydro-[1,3]oxazolo[4,3-a]isoindole-5a-carboxylate
CID 11024676
(3R,8S,8aR)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11096869
benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11156878
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
methyl (3S,8R,8aR)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 11415034
ethyl 2-[(3R,7S,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 11450361
(3R,6S,8aR)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522402
tert-butyl 2-[(3R,6R,8R,8aS)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
CID 11530573

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The IUPAC name of methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate (CID 11210462) is methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate.
What is the SMILES notation for methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The canonical SMILES for methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate is COC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@@H]1OC[C@@H](c3ccccc3)N1C2=O.
What is the InChIKey of methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The InChIKey is UWEQGHKBHGCAHG-RYLXDESZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-9-16-10-18-22(17(12-26-18)15-7-5-4-6-8-15)19(23)21(16,11-14(13)2)20(24)25-3/h4-8,16-18H,9-12H2,1-3H3/t16-,17-,18-,21+/m0/s1.
What are the key properties of methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate is sourced from PubChem (CID 11210462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).