(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C13H15BrN2O2 — CID 110139837

IUPAC(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3Br)C[C@@H]2N1
InChIInChI=1S/C13H15BrN2O2/c14-10-4-2-1-3-9(10)5-16-6-11-12(7-16)18-8-13(17)15-11/h1-4,11-12H,5-8H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyXHVJDWQEBVJPEW-RYUDHWBXSA-N
MW311.18 g/mol
LogP1.15
Rot. Bonds2

About (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139837) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139837
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3Br)C[C@@H]2N1
InChIInChI=1S/C13H15BrN2O2/c14-10-4-2-1-3-9(10)5-16-6-11-12(7-16)18-8-13(17)15-11/h1-4,11-12H,5-8H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyXHVJDWQEBVJPEW-RYUDHWBXSA-N
XLogP1.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139837) is (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccccc3Br)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XHVJDWQEBVJPEW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-10-4-2-1-3-9(10)5-16-6-11-12(7-16)18-8-13(17)15-11/h1-4,11-12H,5-8H2,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 311.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2-bromophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).