ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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

C28H33NO7 — CID 101081568

IUPACethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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(c2ccc(OC)cc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO7/c1-6-34-26(32)28(19-12-14-20(33-5)15-13-19)21(16-23(30)36-27(2,3)4)22-17-35-24(29(22)25(28)31)18-10-8-7-9-11-18/h7-15,21-22,24H,6,16-17H2,1-5H3/t21-,22-,24-,28-/m1/s1
InChIKeyVZPQKZXRYYTTSZ-XABBOIKWSA-N
MW495.57 g/mol
LogP3.78
Rot. Bonds7

About ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 101081568) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 CID101081568
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Nameethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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(c2ccc(OC)cc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO7/c1-6-34-26(32)28(19-12-14-20(33-5)15-13-19)21(16-23(30)36-27(2,3)4)22-17-35-24(29(22)25(28)31)18-10-8-7-9-11-18/h7-15,21-22,24H,6,16-17H2,1-5H3/t21-,22-,24-,28-/m1/s1
InChIKeyVZPQKZXRYYTTSZ-XABBOIKWSA-N
XLogP3.78
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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

(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10567936
ethyl (3R,6S,7S,7aS)-6-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-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 134864676
1-O-benzyl 3-O-ethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 132463418
ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786583
ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786806
ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134787011
tert-butyl (3R,3aR,6aS)-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 11188920
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948
(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641073
(3S,6R,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641074
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033976
ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470414

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 101081568) is ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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(c2ccc(OC)cc2)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-(4-methoxyphenyl)-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 VZPQKZXRYYTTSZ-XABBOIKWSA-N. The full InChI is InChI=1S/C28H33NO7/c1-6-34-26(32)28(19-12-14-20(33-5)15-13-19)21(16-23(30)36-27(2,3)4)22-17-35-24(29(22)25(28)31)18-10-8-7-9-11-18/h7-15,21-22,24H,6,16-17H2,1-5H3/t21-,22-,24-,28-/m1/s1.
What are the key properties of ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 495.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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 101081568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).