prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate

C23H26N2O3 — CID 101052918

IUPACprop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1
InChIInChI=1S/C23H26N2O3/c1-3-14-27-22(26)23(2)15-21-24(16-18-10-6-4-7-11-18)17-20(25(21)28-23)19-12-8-5-9-13-19/h3-13,20-21H,1,14-17H2,2H3/t20-,21+,23-/m1/s1
InChIKeyVINBLSZTJCJISY-FUPPJEDESA-N
MW378.47 g/mol
LogP3.69
Rot. Bonds6

About prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate

prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate (PubChem CID 101052918) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
PubChem CID101052918
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameprop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1
InChIInChI=1S/C23H26N2O3/c1-3-14-27-22(26)23(2)15-21-24(16-18-10-6-4-7-11-18)17-20(25(21)28-23)19-12-8-5-9-13-19/h3-13,20-21H,1,14-17H2,2H3/t20-,21+,23-/m1/s1
InChIKeyVINBLSZTJCJISY-FUPPJEDESA-N
XLogP3.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The IUPAC name of prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate (CID 101052918) is prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The canonical SMILES for prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate is C=CCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1.
What is the InChIKey of prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The InChIKey is VINBLSZTJCJISY-FUPPJEDESA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-14-27-22(26)23(2)15-21-24(16-18-10-6-4-7-11-18)17-20(25(21)28-23)19-12-8-5-9-13-19/h3-13,20-21H,1,14-17H2,2H3/t20-,21+,23-/m1/s1.
What are the key properties of prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 101052918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).