benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate

C20H19NO3 — CID 11809409

IUPACbenzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
SMILESO=C(OCc1ccccc1)C12C=C(c3ccccc3)ON1CCC2
InChIInChI=1S/C20H19NO3/c22-19(23-15-16-8-3-1-4-9-16)20-12-7-13-21(20)24-18(14-20)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2
InChIKeyVIWGPYQHMBCLSQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.55
Rot. Bonds4

About benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate

benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate (PubChem CID 11809409) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate.

Molecular Properties

Compound Namebenzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
PubChem CID11809409
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namebenzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
SMILESO=C(OCc1ccccc1)C12C=C(c3ccccc3)ON1CCC2
InChIInChI=1S/C20H19NO3/c22-19(23-15-16-8-3-1-4-9-16)20-12-7-13-21(20)24-18(14-20)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2
InChIKeyVIWGPYQHMBCLSQ-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69040282
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benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
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benzyl 4-(aminomethyl)oxane-4-carboxylate
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benzyl 1,4-dimethylpiperidine-4-carboxylate
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dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
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benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
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benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The IUPAC name of benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate (CID 11809409) is benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate.
What is the SMILES notation for benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The canonical SMILES for benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate is O=C(OCc1ccccc1)C12C=C(c3ccccc3)ON1CCC2.
What is the InChIKey of benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
The InChIKey is VIWGPYQHMBCLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(23-15-16-8-3-1-4-9-16)20-12-7-13-21(20)24-18(14-20)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2.
What are the key properties of benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate?
benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate is sourced from PubChem (CID 11809409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).