triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate

C25H31NO10 — CID 11092378

IUPACtriethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31NO10/c1-5-32-21(28)17-18(16-14-36-20(26(16)19(17)27)15-12-10-9-11-13-15)25(22(29)33-6-2,23(30)34-7-3)24(31)35-8-4/h9-13,16-18,20H,5-8,14H2,1-4H3/t16-,17+,18-,20-/m1/s1
InChIKeyCSCYIBBNCKEYIL-AJYBTWMASA-N
MW505.52 g/mol
LogP1.40
Rot. Bonds10

About triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate

triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate (PubChem CID 11092378) has the molecular formula C25H31NO10 and a molecular weight of 505.52 g/mol. Its IUPAC name is triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate.

Molecular Properties

Compound Nametriethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate
PubChem CID11092378
Molecular FormulaC25H31NO10
Molecular Weight505.52 g/mol
Exact Mass505.19
IUPAC Nametriethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31NO10/c1-5-32-21(28)17-18(16-14-36-20(26(16)19(17)27)15-12-10-9-11-13-15)25(22(29)33-6-2,23(30)34-7-3)24(31)35-8-4/h9-13,16-18,20H,5-8,14H2,1-4H3/t16-,17+,18-,20-/m1/s1
InChIKeyCSCYIBBNCKEYIL-AJYBTWMASA-N
XLogP1.40
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate with MolForge

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Related Compounds

Benzyl 1-cyclohexyl-2,3,6-trioxotetrahydro-1h-furo[3,4-b]pyrrole-3a(4h)-carboxylate
CID 277268
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
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
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414694
(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414800
6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734614
(3R,6S,7aS)-6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 14820582
(3R,6R,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 14820583
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

Frequently Asked Questions

What is the IUPAC name of triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate?
The IUPAC name of triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate (CID 11092378) is triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate.
What is the SMILES notation for triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate?
The canonical SMILES for triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate is CCOC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate?
The InChIKey is CSCYIBBNCKEYIL-AJYBTWMASA-N. The full InChI is InChI=1S/C25H31NO10/c1-5-32-21(28)17-18(16-14-36-20(26(16)19(17)27)15-12-10-9-11-13-15)25(22(29)33-6-2,23(30)34-7-3)24(31)35-8-4/h9-13,16-18,20H,5-8,14H2,1-4H3/t16-,17+,18-,20-/m1/s1.
What are the key properties of triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate?
triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate has a molecular weight of 505.52 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl [(3R,6S,7R,7aS)-6-ethoxycarbonyl-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methanetricarboxylate is sourced from PubChem (CID 11092378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).