diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate

C19H21NO6 — CID 134865595

IUPACdiethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C(=O)OCC)N2[C@@H]1C(=O)OC[C@@H]2c1ccccc1
InChIInChI=1S/C19H21NO6/c1-3-24-17(21)13-10-14(18(22)25-4-2)20-15(11-26-19(23)16(13)20)12-8-6-5-7-9-12/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyULTGAPCUAYZPIL-XHSDSOJGSA-N
MW359.38 g/mol
LogP1.39
Rot. Bonds5

About diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate

diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate (PubChem CID 134865595) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate
PubChem CID134865595
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namediethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C(=O)OCC)N2[C@@H]1C(=O)OC[C@@H]2c1ccccc1
InChIInChI=1S/C19H21NO6/c1-3-24-17(21)13-10-14(18(22)25-4-2)20-15(11-26-19(23)16(13)20)12-8-6-5-7-9-12/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyULTGAPCUAYZPIL-XHSDSOJGSA-N
XLogP1.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate?
The IUPAC name of diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate (CID 134865595) is diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate.
What is the SMILES notation for diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate?
The canonical SMILES for diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate is CCOC(=O)C1=C[C@@H](C(=O)OCC)N2[C@@H]1C(=O)OC[C@@H]2c1ccccc1.
What is the InChIKey of diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate?
The InChIKey is ULTGAPCUAYZPIL-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-24-17(21)13-10-14(18(22)25-4-2)20-15(11-26-19(23)16(13)20)12-8-6-5-7-9-12/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate?
diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate is sourced from PubChem (CID 134865595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).