ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C30H30N2O8 — CID 15306424

IUPACethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1=CC2(C3C(C(=O)OCC)C(=O)N4[C@@H](c5ccccc5)OC[C@H]34)CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C30H30N2O8/c1-3-37-28(35)20-15-30(17-40-27(32(30)24(20)33)19-13-9-6-10-14-19)23-21-16-39-26(18-11-7-5-8-12-18)31(21)25(34)22(23)29(36)38-4-2/h5-15,21-23,26-27H,3-4,16-17H2,1-2H3/t21-,22?,23?,26-,27-,30?/m1/s1
InChIKeyNPQGQPNZNWWMLH-SMVSVRBZSA-N
MW546.58 g/mol
LogP2.52
Rot. Bonds7

About ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 15306424) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID15306424
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Nameethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1=CC2(C3C(C(=O)OCC)C(=O)N4[C@@H](c5ccccc5)OC[C@H]34)CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C30H30N2O8/c1-3-37-28(35)20-15-30(17-40-27(32(30)24(20)33)19-13-9-6-10-14-19)23-21-16-39-26(18-11-7-5-8-12-18)31(21)25(34)22(23)29(36)38-4-2/h5-15,21-23,26-27H,3-4,16-17H2,1-2H3/t21-,22?,23?,26-,27-,30?/m1/s1
InChIKeyNPQGQPNZNWWMLH-SMVSVRBZSA-N
XLogP2.52
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
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
ethyl (3R,5aS,9aS,9bS)-7,8-dimethyl-5-oxo-3-phenyl-1,3,6,9,9a,9b-hexahydro-[1,3]oxazolo[4,3-a]isoindole-5a-carboxylate
CID 11024676
ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11825293
ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602094
ethyl (3R,6R,7aS)-6-[(S)-cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139190716
1H,3H-Pyrrolo[1,2-c]oxazole-6-carboxylic acid, tetrahydro-5-oxo-3-phenyl-, methyl ester, (3S,7aR)-
CID 139255334
methyl (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 11046466
Ethyl 5-oxo-3-phenyltetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 500385
Cscyibbnckeyil-ajybtwmasa-
CID 11092378
methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11761508
[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
CID 58773523

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 15306424) is ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1=CC2(C3C(C(=O)OCC)C(=O)N4[C@@H](c5ccccc5)OC[C@H]34)CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is NPQGQPNZNWWMLH-SMVSVRBZSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-3-37-28(35)20-15-30(17-40-27(32(30)24(20)33)19-13-9-6-10-14-19)23-21-16-39-26(18-11-7-5-8-12-18)31(21)25(34)22(23)29(36)38-4-2/h5-15,21-23,26-27H,3-4,16-17H2,1-2H3/t21-,22?,23?,26-,27-,30?/m1/s1.
What are the key properties of ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,7aR)-7a-[(3R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]-5-oxo-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 15306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).