methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate

C12H16BrNO4 — CID 10805478

IUPACmethyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)[C@@]2(C)CC[C@H](CBr)N2O1
InChIInChI=1S/C12H16BrNO4/c1-7(15)9-10(11(16)17-3)18-14-8(6-13)4-5-12(9,14)2/h8H,4-6H2,1-3H3/t8-,12-/m1/s1
InChIKeyLONFHAMRHSRYAB-PRHODGIISA-N
MW318.17 g/mol
LogP1.57
Rot. Bonds3

About methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate

methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate (PubChem CID 10805478) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate
PubChem CID10805478
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Namemethyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)[C@@]2(C)CC[C@H](CBr)N2O1
InChIInChI=1S/C12H16BrNO4/c1-7(15)9-10(11(16)17-3)18-14-8(6-13)4-5-12(9,14)2/h8H,4-6H2,1-3H3/t8-,12-/m1/s1
InChIKeyLONFHAMRHSRYAB-PRHODGIISA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The IUPAC name of methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate (CID 10805478) is methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate.
What is the SMILES notation for methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The canonical SMILES for methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate is COC(=O)C1=C(C(C)=O)[C@@]2(C)CC[C@H](CBr)N2O1.
What is the InChIKey of methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The InChIKey is LONFHAMRHSRYAB-PRHODGIISA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7(15)9-10(11(16)17-3)18-14-8(6-13)4-5-12(9,14)2/h8H,4-6H2,1-3H3/t8-,12-/m1/s1.
What are the key properties of methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate has a molecular weight of 318.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R)-3-acetyl-6-(bromomethyl)-3a-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 10805478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).