(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine

C13H17BrN2O — CID 46902472

IUPAC(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(Br)cc3)C[C@@H]21
InChIInChI=1S/C13H17BrN2O/c1-16-13-6-12(15-7-10(13)8-17-16)9-2-4-11(14)5-3-9/h2-5,10,12-13,15H,6-8H2,1H3/t10-,12-,13-/m0/s1
InChIKeyNQZQBCSZRFXQHJ-DRZSPHRISA-N
MW297.20 g/mol
LogP2.35
Rot. Bonds1

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

(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 46902472) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID46902472
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(Br)cc3)C[C@@H]21
InChIInChI=1S/C13H17BrN2O/c1-16-13-6-12(15-7-10(13)8-17-16)9-2-4-11(14)5-3-9/h2-5,10,12-13,15H,6-8H2,1H3/t10-,12-,13-/m0/s1
InChIKeyNQZQBCSZRFXQHJ-DRZSPHRISA-N
XLogP2.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 79247039

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (CID 46902472) is (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is CN1OC[C@@H]2CN[C@H](c3ccc(Br)cc3)C[C@@H]21.
What is the InChIKey of (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is NQZQBCSZRFXQHJ-DRZSPHRISA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-16-13-6-12(15-7-10(13)8-17-16)9-2-4-11(14)5-3-9/h2-5,10,12-13,15H,6-8H2,1H3/t10-,12-,13-/m0/s1.
What are the key properties of (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 297.20 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-6-(4-bromophenyl)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 46902472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).