ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C15H15NO4 — CID 15306403

IUPACethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1=CC2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H15NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-8,11,14H,2,9H2,1H3/t11?,14-/m1/s1
InChIKeyWLVOQWAJJPFVPX-SBXXRYSUSA-N
MW273.29 g/mol
LogP1.42
Rot. Bonds3

About ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 15306403) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID15306403
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1=CC2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H15NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-8,11,14H,2,9H2,1H3/t11?,14-/m1/s1
InChIKeyWLVOQWAJJPFVPX-SBXXRYSUSA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 122227150
ethyl (3R,7aS)-7-(hydroxyamino)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306404
ethyl (2S)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 11808871
ethyl (2R)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 10968716
ethyl (3R,6R,7R,7aR)-7-acetyloxy-6-hydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995490
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (3R,6S,7S,7aS)-7-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11796532
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11581081
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 15306403) is ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1=CC2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is WLVOQWAJJPFVPX-SBXXRYSUSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-8,11,14H,2,9H2,1H3/t11?,14-/m1/s1.
What are the key properties of ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 15306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).