benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate

C19H18BrFN2O3 — CID 86762752

IUPACbenzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CONC2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C19H18BrFN2O3/c20-15-6-7-17(21)16(8-15)19-12-23(9-14(19)11-26-22-19)18(24)25-10-13-4-2-1-3-5-13/h1-8,14,22H,9-12H2
InChIKeyJBDSWACPLDAQCE-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.59
Rot. Bonds3

About benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate

benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate (PubChem CID 86762752) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
PubChem CID86762752
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Namebenzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CONC2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C19H18BrFN2O3/c20-15-6-7-17(21)16(8-15)19-12-23(9-14(19)11-26-22-19)18(24)25-10-13-4-2-1-3-5-13/h1-8,14,22H,9-12H2
InChIKeyJBDSWACPLDAQCE-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 90402012
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 141499828
benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 134794145
benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate
CID 178194682

Frequently Asked Questions

What is the IUPAC name of benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The IUPAC name of benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate (CID 86762752) is benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate.
What is the SMILES notation for benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The canonical SMILES for benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate is O=C(OCc1ccccc1)N1CC2CONC2(c2cc(Br)ccc2F)C1.
What is the InChIKey of benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
The InChIKey is JBDSWACPLDAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c20-15-6-7-17(21)16(8-15)19-12-23(9-14(19)11-26-22-19)18(24)25-10-13-4-2-1-3-5-13/h1-8,14,22H,9-12H2.
What are the key properties of benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate?
benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 86762752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).