diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

C22H27NO6 — CID 134924172

IUPACdiethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2C(=O)O[C@@H](C(C)C)[C@@H](c3ccccc3)N2C1
InChIInChI=1S/C22H27NO6/c1-5-27-20(24)15-12-23-17(14-10-8-7-9-11-14)19(13(3)4)29-22(26)18(23)16(15)21(25)28-6-2/h7-11,13,17-19H,5-6,12H2,1-4H3/t17-,18-,19+/m1/s1
InChIKeyBCOHBSVTFKRKMN-QRVBRYPASA-N
MW401.46 g/mol
LogP2.42
Rot. Bonds6

About diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 134924172) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID134924172
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namediethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2C(=O)O[C@@H](C(C)C)[C@@H](c3ccccc3)N2C1
InChIInChI=1S/C22H27NO6/c1-5-27-20(24)15-12-23-17(14-10-8-7-9-11-14)19(13(3)4)29-22(26)18(23)16(15)21(25)28-6-2/h7-11,13,17-19H,5-6,12H2,1-4H3/t17-,18-,19+/m1/s1
InChIKeyBCOHBSVTFKRKMN-QRVBRYPASA-N
XLogP2.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.42
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 (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 134924172) is diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]2C(=O)O[C@@H](C(C)C)[C@@H](c3ccccc3)N2C1.
What is the InChIKey of diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is BCOHBSVTFKRKMN-QRVBRYPASA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-27-20(24)15-12-23-17(14-10-8-7-9-11-14)19(13(3)4)29-22(26)18(23)16(15)21(25)28-6-2/h7-11,13,17-19H,5-6,12H2,1-4H3/t17-,18-,19+/m1/s1.
What are the key properties of diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 134924172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).