(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

C14H14BrNO5 — CID 90724072

IUPAC(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2Br)[C@H]2C(=O)OCC2O1
InChIInChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3/t10?,11-,12+/m0/s1
InChIKeyFHGGMNLKPRGCPH-GLXQMMQGSA-N
MW356.17 g/mol
LogP1.19
Rot. Bonds2

About (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (PubChem CID 90724072) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
PubChem CID90724072
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2Br)[C@H]2C(=O)OCC2O1
InChIInChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3/t10?,11-,12+/m0/s1
InChIKeyFHGGMNLKPRGCPH-GLXQMMQGSA-N
XLogP1.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The IUPAC name of (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (CID 90724072) is (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.
What is the SMILES notation for (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The canonical SMILES for (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is CO[C@@H]1CN(C(=O)c2ccccc2Br)[C@H]2C(=O)OCC2O1.
What is the InChIKey of (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The InChIKey is FHGGMNLKPRGCPH-GLXQMMQGSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3/t10?,11-,12+/m0/s1.
What are the key properties of (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one has a molecular weight of 356.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is sourced from PubChem (CID 90724072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).