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

C23H22N2O4 — CID 101390996

IUPACethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C#N)c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C23H22N2O4/c1-2-28-22(27)23(19(14-24)16-9-5-3-6-10-16)13-18-15-29-20(25(18)21(23)26)17-11-7-4-8-12-17/h3-12,18-20H,2,13,15H2,1H3/t18-,19?,20+,23+/m0/s1
InChIKeyVXZGCZFTCZPSSY-WNMUNSQNSA-N
MW390.44 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 101390996) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID101390996
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C#N)c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C23H22N2O4/c1-2-28-22(27)23(19(14-24)16-9-5-3-6-10-16)13-18-15-29-20(25(18)21(23)26)17-11-7-4-8-12-17/h3-12,18-20H,2,13,15H2,1H3/t18-,19?,20+,23+/m0/s1
InChIKeyVXZGCZFTCZPSSY-WNMUNSQNSA-N
XLogP3.17
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
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
(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
CID 146030844
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
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97054134
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
(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468747
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
(3R,6S,7aS)-6-butan-2-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 100987078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1(C(C#N)c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is VXZGCZFTCZPSSY-WNMUNSQNSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-28-22(27)23(19(14-24)16-9-5-3-6-10-16)13-18-15-29-20(25(18)21(23)26)17-11-7-4-8-12-17/h3-12,18-20H,2,13,15H2,1H3/t18-,19?,20+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.44 g/mol, XLogP of 3.17, 5 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-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 101390996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).