1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride

C15H20BrClN2O2 — CID 139039166

IUPAC1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride
SMILESCC(=O)N1C[C@H]2CO[NH+](C)[C@H]2C[C@H]1c1ccccc1Br.[Cl-]
InChIInChI=1S/C15H19BrN2O2.ClH/c1-10(19)18-8-11-9-20-17(2)14(11)7-15(18)12-5-3-4-6-13(12)16;/h3-6,11,14-15H,7-9H2,1-2H3;1H/t11-,14-,15-;/m0./s1
InChIKeyUJKCNLDEQSBSBI-XERWJBQOSA-N
MW375.69 g/mol
LogP-1.81
Rot. Bonds1

About 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride

1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride (PubChem CID 139039166) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride
PubChem CID139039166
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Name1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride
SMILESCC(=O)N1C[C@H]2CO[NH+](C)[C@H]2C[C@H]1c1ccccc1Br.[Cl-]
InChIInChI=1S/C15H19BrN2O2.ClH/c1-10(19)18-8-11-9-20-17(2)14(11)7-15(18)12-5-3-4-6-13(12)16;/h3-6,11,14-15H,7-9H2,1-2H3;1H/t11-,14-,15-;/m0./s1
InChIKeyUJKCNLDEQSBSBI-XERWJBQOSA-N
XLogP-1.81
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride?
The IUPAC name of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride (CID 139039166) is 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride is CC(=O)N1C[C@H]2CO[NH+](C)[C@H]2C[C@H]1c1ccccc1Br.[Cl-].
What is the InChIKey of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride?
The InChIKey is UJKCNLDEQSBSBI-XERWJBQOSA-N. The full InChI is InChI=1S/C15H19BrN2O2.ClH/c1-10(19)18-8-11-9-20-17(2)14(11)7-15(18)12-5-3-4-6-13(12)16;/h3-6,11,14-15H,7-9H2,1-2H3;1H/t11-,14-,15-;/m0./s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride?
1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride has a molecular weight of 375.69 g/mol, XLogP of -1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-1H-[1,2]oxazolo[4,3-c]pyridin-1-ium-5-yl]ethanone chloride is sourced from PubChem (CID 139039166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).