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

C28H33NO6 — CID 10719473

IUPACethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO6/c1-5-33-26(32)28(17-19-12-8-6-9-13-19)21(16-23(30)35-27(2,3)4)22-18-34-24(29(22)25(28)31)20-14-10-7-11-15-20/h6-15,21-22,24H,5,16-18H2,1-4H3/t21-,22-,24-,28+/m1/s1
InChIKeyRZBXNGYDGSBIPK-WQMAXLQNSA-N
MW479.57 g/mol
LogP4.07
Rot. Bonds7

About 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

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 (PubChem CID 10719473) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10719473
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO6/c1-5-33-26(32)28(17-19-12-8-6-9-13-19)21(16-23(30)35-27(2,3)4)22-18-34-24(29(22)25(28)31)20-14-10-7-11-15-20/h6-15,21-22,24H,5,16-18H2,1-4H3/t21-,22-,24-,28+/m1/s1
InChIKeyRZBXNGYDGSBIPK-WQMAXLQNSA-N
XLogP4.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
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
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
(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 (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
ethyl (2R)-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 10968716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(Cc2ccccc2)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,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?
The InChIKey is RZBXNGYDGSBIPK-WQMAXLQNSA-N. The full InChI is InChI=1S/C28H33NO6/c1-5-33-26(32)28(17-19-12-8-6-9-13-19)21(16-23(30)35-27(2,3)4)22-18-34-24(29(22)25(28)31)20-14-10-7-11-15-20/h6-15,21-22,24H,5,16-18H2,1-4H3/t21-,22-,24-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10719473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).