dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

C12H11BrN2O5 — CID 135036651

IUPACdimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2cccnc2Br)=NO[C@H]1C(=O)OC
InChIInChI=1S/C12H11BrN2O5/c1-18-11(16)7-8(6-4-3-5-14-10(6)13)15-20-9(7)12(17)19-2/h3-5,7,9H,1-2H3/t7-,9-/m1/s1
InChIKeyHNDWZOGMSFSFRS-VXNVDRBHSA-N
MW343.13 g/mol
LogP0.91
Rot. Bonds3

About dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (PubChem CID 135036651) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
PubChem CID135036651
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Namedimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2cccnc2Br)=NO[C@H]1C(=O)OC
InChIInChI=1S/C12H11BrN2O5/c1-18-11(16)7-8(6-4-3-5-14-10(6)13)15-20-9(7)12(17)19-2/h3-5,7,9H,1-2H3/t7-,9-/m1/s1
InChIKeyHNDWZOGMSFSFRS-VXNVDRBHSA-N
XLogP0.91
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (CID 135036651) is dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is COC(=O)[C@@H]1C(c2cccnc2Br)=NO[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is HNDWZOGMSFSFRS-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c1-18-11(16)7-8(6-4-3-5-14-10(6)13)15-20-9(7)12(17)19-2/h3-5,7,9H,1-2H3/t7-,9-/m1/s1.
What are the key properties of dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 343.13 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 135036651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).