methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C17H19NO4 — CID 67234198

IUPACmethyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H19NO4/c1-3-9-17(16(20)21-2)10-13-11-22-14(18(13)15(17)19)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3/t13-,14+,17-/m0/s1
InChIKeyIMCNKPLULUTNQC-VBQJREDUSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds4

About methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 67234198) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID67234198
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H19NO4/c1-3-9-17(16(20)21-2)10-13-11-22-14(18(13)15(17)19)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3/t13-,14+,17-/m0/s1
InChIKeyIMCNKPLULUTNQC-VBQJREDUSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
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 methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 67234198) is methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is C=CC[C@]1(C(=O)OC)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is IMCNKPLULUTNQC-VBQJREDUSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-9-17(16(20)21-2)10-13-11-22-14(18(13)15(17)19)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3/t13-,14+,17-/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 67234198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).