ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H9Cl3N2O3 — CID 125458772

IUPACethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=CO[C@@H]1c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3/t8-,9-/m1/s1
InChIKeyWROSHCCHCFBACB-RKDXNWHRSA-N
MW323.56 g/mol
LogP3.07
Rot. Bonds3

About ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 125458772) has the molecular formula C11H9Cl3N2O3 and a molecular weight of 323.56 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID125458772
Molecular FormulaC11H9Cl3N2O3
Molecular Weight323.56 g/mol
Exact Mass321.97
IUPAC Nameethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=CO[C@@H]1c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3/t8-,9-/m1/s1
InChIKeyWROSHCCHCFBACB-RKDXNWHRSA-N
XLogP3.07
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 125458772) is ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1N=CO[C@@H]1c1c(Cl)cc(Cl)nc1Cl.
What is the InChIKey of ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is WROSHCCHCFBACB-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3/c1-2-18-11(17)8-9(19-4-15-8)7-5(12)3-6(13)16-10(7)14/h3-4,8-9H,2H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 323.56 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 125458772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).