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

C24H25NO5 — CID 23919681

IUPACprop-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
SMILESC=CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CO[C@H](c3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C24H25NO5/c1-3-13-29-23(27)24(14-17-7-5-4-6-8-17)15-19-16-30-21(25(19)22(24)26)18-9-11-20(28-2)12-10-18/h3-12,19,21H,1,13-16H2,2H3/t19-,21+,24-/m0/s1
InChIKeyNZEULWFWASAUKC-LEEZEASISA-N
MW407.47 g/mol
LogP3.28
Rot. Bonds7

About 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

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 (PubChem CID 23919681) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID23919681
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameprop-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
SMILESC=CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CO[C@H](c3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C24H25NO5/c1-3-13-29-23(27)24(14-17-7-5-4-6-8-17)15-19-16-30-21(25(19)22(24)26)18-9-11-20(28-2)12-10-18/h3-12,19,21H,1,13-16H2,2H3/t19-,21+,24-/m0/s1
InChIKeyNZEULWFWASAUKC-LEEZEASISA-N
XLogP3.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CO[C@H](c3ccc(OC)cc3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is NZEULWFWASAUKC-LEEZEASISA-N. The full InChI is InChI=1S/C24H25NO5/c1-3-13-29-23(27)24(14-17-7-5-4-6-8-17)15-19-16-30-21(25(19)22(24)26)18-9-11-20(28-2)12-10-18/h3-12,19,21H,1,13-16H2,2H3/t19-,21+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23919681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).