ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C27H31NO6 — CID 11134414

IUPACethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO6/c1-5-32-25(31)27(19-14-10-7-11-15-19)20(16-22(29)34-26(2,3)4)21-17-33-23(28(21)24(27)30)18-12-8-6-9-13-18/h6-15,20-21,23H,5,16-17H2,1-4H3/t20-,21-,23-,27+/m1/s1
InChIKeyAYPNGERWVVCECB-DVKKKUILSA-N
MW465.55 g/mol
LogP3.78
Rot. Bonds6

About ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 11134414) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID11134414
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Nameethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO6/c1-5-32-25(31)27(19-14-10-7-11-15-19)20(16-22(29)34-26(2,3)4)21-17-33-23(28(21)24(27)30)18-12-8-6-9-13-18/h6-15,20-21,23H,5,16-17H2,1-4H3/t20-,21-,23-,27+/m1/s1
InChIKeyAYPNGERWVVCECB-DVKKKUILSA-N
XLogP3.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

ethyl (3R,6S,7S,7aS)-6-benzyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10719473
ethyl (3R,6R,7R,7aR)-7-acetyloxy-6-hydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995490
ethyl (3R,7aS)-7-(hydroxyamino)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306404
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
ethyl 3-methyl-4,5-diphenyl-5H-1,2-oxazole-4-carboxylate
CID 10852384
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
ethyl (3R,6S,7S,7aS)-7-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11796532
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
CID 11357028
ethyl (2S)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 11808871

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 11134414) is ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@]1(c2ccccc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is AYPNGERWVVCECB-DVKKKUILSA-N. The full InChI is InChI=1S/C27H31NO6/c1-5-32-25(31)27(19-14-10-7-11-15-19)20(16-22(29)34-26(2,3)4)21-17-33-23(28(21)24(27)30)18-12-8-6-9-13-18/h6-15,20-21,23H,5,16-17H2,1-4H3/t20-,21-,23-,27+/m1/s1.
What are the key properties of ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3,6-diphenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 11134414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).