ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C17H18N2O4 — CID 56602094

IUPACethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(CC#N)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H18N2O4/c1-2-22-16(21)17(8-9-18)10-13-11-23-14(19(13)15(17)20)12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3/t13-,14+,17-/m0/s1
InChIKeyLQRVHHXPUDXKMZ-VBQJREDUSA-N
MW314.34 g/mol
LogP1.78
Rot. Bonds4

About ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 56602094) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID56602094
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(CC#N)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H18N2O4/c1-2-22-16(21)17(8-9-18)10-13-11-23-14(19(13)15(17)20)12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3/t13-,14+,17-/m0/s1
InChIKeyLQRVHHXPUDXKMZ-VBQJREDUSA-N
XLogP1.78
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate
CID 6712693
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,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995489
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
methyl (3S,6S,7aR)-6-(2-nitro-1-phenylethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 134842833
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 (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390998

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of 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) is ethyl (3R,6R,7aS)-6-(cyanomethyl)-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,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@@]1(CC#N)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is LQRVHHXPUDXKMZ-VBQJREDUSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-22-16(21)17(8-9-18)10-13-11-23-14(19(13)15(17)20)12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3/t13-,14+,17-/m0/s1.
What are the key properties of ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 56602094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).