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JBDSWACPLDAQCE-UHFFFAOYSA-N

C19H18BrFN2O3 — CID 86762752

Data last refreshed: (MolForge compound catalog, from PubChem)

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 JBDSWACPLDAQCE-UHFFFAOYSA-N

JBDSWACPLDAQCE-UHFFFAOYSA-N (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 NameJBDSWACPLDAQCE-UHFFFAOYSA-N
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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Frequently Asked Questions

What is the IUPAC name of JBDSWACPLDAQCE-UHFFFAOYSA-N?
The IUPAC name of JBDSWACPLDAQCE-UHFFFAOYSA-N (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 JBDSWACPLDAQCE-UHFFFAOYSA-N?
The canonical SMILES for JBDSWACPLDAQCE-UHFFFAOYSA-N is O=C(OCc1ccccc1)N1CC2CONC2(c2cc(Br)ccc2F)C1.
What is the InChIKey of JBDSWACPLDAQCE-UHFFFAOYSA-N?
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 JBDSWACPLDAQCE-UHFFFAOYSA-N?
JBDSWACPLDAQCE-UHFFFAOYSA-N 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 JBDSWACPLDAQCE-UHFFFAOYSA-N is sourced from PubChem (CID 86762752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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