benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C26H29NO4 — CID 15922347

IUPACbenzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CC[C@H]1C(C(=O)OCc2ccccc2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC
InChIInChI=1S/C26H29NO4/c1-3-11-21-20(4-2)25-27(22(17-30-25)19-14-9-6-10-15-19)24(28)23(21)26(29)31-16-18-12-7-5-8-13-18/h3,5-10,12-15,20-23,25H,1,4,11,16-17H2,2H3/t20-,21+,22-,23?,25+/m0/s1
InChIKeyVTWGJVAJSZHQIZ-VBGGHLDGSA-N
MW419.52 g/mol
LogP4.50
Rot. Bonds7

About benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 15922347) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID15922347
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namebenzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CC[C@H]1C(C(=O)OCc2ccccc2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC
InChIInChI=1S/C26H29NO4/c1-3-11-21-20(4-2)25-27(22(17-30-25)19-14-9-6-10-15-19)24(28)23(21)26(29)31-16-18-12-7-5-8-13-18/h3,5-10,12-15,20-23,25H,1,4,11,16-17H2,2H3/t20-,21+,22-,23?,25+/m0/s1
InChIKeyVTWGJVAJSZHQIZ-VBGGHLDGSA-N
XLogP4.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
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
(3S,8aS)-8a-(4-fluoro-phenyl)-3-phenyl-hexahydro-oxazolo[3,2-a]pyridin-5-one
CID 58110194
methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 91049861
Pentanedioic acid, 2-acetyl-3-(2-oxo-4,5-diphenyl-3-oxazolidinyl)-, 5-methyl 1-(phenylmethyl) ester
CID 373027
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
CID 10947209
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
benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11156878

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 15922347) is benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is C=CC[C@H]1C(C(=O)OCc2ccccc2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC.
What is the InChIKey of benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is VTWGJVAJSZHQIZ-VBGGHLDGSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-11-21-20(4-2)25-27(22(17-30-25)19-14-9-6-10-15-19)24(28)23(21)26(29)31-16-18-12-7-5-8-13-18/h3,5-10,12-15,20-23,25H,1,4,11,16-17H2,2H3/t20-,21+,22-,23?,25+/m0/s1.
What are the key properties of benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 15922347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).