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

C20H21NO5 — CID 102140388

IUPACethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccoc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H21NO5/c1-2-25-19(23)20(10-14-8-9-24-12-14)11-16-13-26-17(21(16)18(20)22)15-6-4-3-5-7-15/h3-9,12,16-17H,2,10-11,13H2,1H3/t16-,17+,20-/m0/s1
InChIKeyYJMFNFAKAAXQML-QKLQHJQFSA-N
MW355.39 g/mol
LogP2.70
Rot. Bonds5

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

ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 102140388) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID102140388
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccoc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H21NO5/c1-2-25-19(23)20(10-14-8-9-24-12-14)11-16-13-26-17(21(16)18(20)22)15-6-4-3-5-7-15/h3-9,12,16-17H,2,10-11,13H2,1H3/t16-,17+,20-/m0/s1
InChIKeyYJMFNFAKAAXQML-QKLQHJQFSA-N
XLogP2.70
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-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

(2R)-2-(methoxymethyl)-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidine
CID 74243056
ethyl (3R,3aS,8bS)-5-fluoro-1-(furan-2-carbonyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132453050
methyl (6S,7aR)-6-[(1S)-1-(furan-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101534711
methyl (6S,7aR)-6-[(1R)-1-(furan-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101534713
prop-2-enyl (3R,6S,7aS)-6-benzyl-3-(4-methoxyphenyl)-5-oxo-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 23919681
(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione
CID 89296464
methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 118213852
ethyl (2R,3R)-1-benzoyl-3-(furan-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 141755452
methyl (2S,3S)-3-(5-but-3-enylfuran-3-yl)-2-methyl-4-nitro-2-(2,2,4-trimethyl-1,3-oxazolidine-3-carbonyl)butanoate
CID 144485434
ethyl (3R,6R,7S,7aS)-6-(3-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 10648910
ethyl (3R,6S,7S,7aS)-6-(3-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 10815095
(3R,6Z,7aS)-6-(furan-2-ylmethylidene)-3-methyl-3-phenyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 10935305

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 102140388) is ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-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,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@@]1(Cc2ccoc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is YJMFNFAKAAXQML-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-25-19(23)20(10-14-8-9-24-12-14)11-16-13-26-17(21(16)18(20)22)15-6-4-3-5-7-15/h3-9,12,16-17H,2,10-11,13H2,1H3/t16-,17+,20-/m0/s1.
What are the key properties of ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S,7aS)-6-(furan-3-ylmethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 102140388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).