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

C24H25NO6 — CID 11796532

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-30-24(28)20-19(18(23(27)29-2)15-10-6-4-7-11-15)17-14-31-22(25(17)21(20)26)16-12-8-5-9-13-16/h4-13,17-20,22H,3,14H2,1-2H3/t17-,18-,19+,20+,22-/m1/s1
InChIKeySHXITAFDGQFSKF-JXDTVZCFSA-N
MW423.47 g/mol
LogP2.68
Rot. Bonds6

About 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

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 (PubChem CID 11796532) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11796532
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-30-24(28)20-19(18(23(27)29-2)15-10-6-4-7-11-15)17-14-31-22(25(17)21(20)26)16-12-8-5-9-13-16/h4-13,17-20,22H,3,14H2,1-2H3/t17-,18-,19+,20+,22-/m1/s1
InChIKeySHXITAFDGQFSKF-JXDTVZCFSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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 (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,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
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
(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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SHXITAFDGQFSKF-JXDTVZCFSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-30-24(28)20-19(18(23(27)29-2)15-10-6-4-7-11-15)17-14-31-22(25(17)21(20)26)16-12-8-5-9-13-16/h4-13,17-20,22H,3,14H2,1-2H3/t17-,18-,19+,20+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11796532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).