[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate

C25H29NO5 — CID 12038074

IUPAC[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate
SMILESCOc1ccc(COCC/C=C/C(=O)O[C@@H]2CCN3OC(c4ccccc4)C[C@H]23)cc1
InChIInChI=1S/C25H29NO5/c1-28-21-12-10-19(11-13-21)18-29-16-6-5-9-25(27)30-23-14-15-26-22(23)17-24(31-26)20-7-3-2-4-8-20/h2-5,7-13,22-24H,6,14-18H2,1H3/b9-5+/t22-,23-,24?/m1/s1
InChIKeyLGHMUIIVFRKNDB-GTVBPNOESA-N
MW423.51 g/mol
LogP4.22
Rot. Bonds9

About [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate

[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate (PubChem CID 12038074) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate.

Molecular Properties

Compound Name[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate
PubChem CID12038074
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate
SMILESCOc1ccc(COCC/C=C/C(=O)O[C@@H]2CCN3OC(c4ccccc4)C[C@H]23)cc1
InChIInChI=1S/C25H29NO5/c1-28-21-12-10-19(11-13-21)18-29-16-6-5-9-25(27)30-23-14-15-26-22(23)17-24(31-26)20-7-3-2-4-8-20/h2-5,7-13,22-24H,6,14-18H2,1H3/b9-5+/t22-,23-,24?/m1/s1
InChIKeyLGHMUIIVFRKNDB-GTVBPNOESA-N
XLogP4.22
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate?
The IUPAC name of [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate (CID 12038074) is [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate.
What is the SMILES notation for [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate?
The canonical SMILES for [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate is COc1ccc(COCC/C=C/C(=O)O[C@@H]2CCN3OC(c4ccccc4)C[C@H]23)cc1.
What is the InChIKey of [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate?
The InChIKey is LGHMUIIVFRKNDB-GTVBPNOESA-N. The full InChI is InChI=1S/C25H29NO5/c1-28-21-12-10-19(11-13-21)18-29-16-6-5-9-25(27)30-23-14-15-26-22(23)17-24(31-26)20-7-3-2-4-8-20/h2-5,7-13,22-24H,6,14-18H2,1H3/b9-5+/t22-,23-,24?/m1/s1.
What are the key properties of [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate?
[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate is sourced from PubChem (CID 12038074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).