dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

C23H23NO6 — CID 10431628

IUPACdimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO6/c1-28-21(25)16-13-24-18(14-9-5-3-6-10-14)20(15-11-7-4-8-12-15)30-23(27)19(24)17(16)22(26)29-2/h3-12,16-20H,13H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyIVSWPTCWUIGWQE-SWBPCFCJSA-N
MW409.44 g/mol
LogP2.29
Rot. Bonds4

About dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 10431628) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID10431628
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namedimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO6/c1-28-21(25)16-13-24-18(14-9-5-3-6-10-14)20(15-11-7-4-8-12-15)30-23(27)19(24)17(16)22(26)29-2/h3-12,16-20H,13H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyIVSWPTCWUIGWQE-SWBPCFCJSA-N
XLogP2.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate with MolForge

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Related Compounds

dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 101124660
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
CID 56850487
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314815
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 10431628) is dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is COC(=O)[C@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is IVSWPTCWUIGWQE-SWBPCFCJSA-N. The full InChI is InChI=1S/C23H23NO6/c1-28-21(25)16-13-24-18(14-9-5-3-6-10-14)20(15-11-7-4-8-12-15)30-23(27)19(24)17(16)22(26)29-2/h3-12,16-20H,13H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 10431628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).