ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C18H23NO4 — CID 66814099

IUPACethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO4/c1-4-22-17(21)18(12(2)3)10-14-11-23-15(19(14)16(18)20)13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeySCXJPYXVERZPGR-HDMKZQKVSA-N
MW317.39 g/mol
LogP2.52
Rot. Bonds4

About ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 66814099) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID66814099
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO4/c1-4-22-17(21)18(12(2)3)10-14-11-23-15(19(14)16(18)20)13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeySCXJPYXVERZPGR-HDMKZQKVSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 66814099) is ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@@]1(C(C)C)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is SCXJPYXVERZPGR-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-22-17(21)18(12(2)3)10-14-11-23-15(19(14)16(18)20)13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3/t14-,15+,18+/m0/s1.
What are the key properties of ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 66814099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).