3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate

C15H16Cl2FNO5 — CID 88621322

IUPAC3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OC(C)(C)C)C(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C15H16Cl2FNO5/c1-5-23-12(21)15(17,13(22)24-14(2,3)4)10(20)8-6-9(18)11(16)19-7-8/h6-7H,5H2,1-4H3
InChIKeyHJLDGZDQFXDEPS-UHFFFAOYSA-N
MW380.20 g/mol
LogP2.94
Rot. Bonds5

About 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate (PubChem CID 88621322) has the molecular formula C15H16Cl2FNO5 and a molecular weight of 380.20 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate
PubChem CID88621322
Molecular FormulaC15H16Cl2FNO5
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OC(C)(C)C)C(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C15H16Cl2FNO5/c1-5-23-12(21)15(17,13(22)24-14(2,3)4)10(20)8-6-9(18)11(16)19-7-8/h6-7H,5H2,1-4H3
InChIKeyHJLDGZDQFXDEPS-UHFFFAOYSA-N
XLogP2.94
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate (CID 88621322) is 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate is CCOC(=O)C(Cl)(C(=O)OC(C)(C)C)C(=O)c1cnc(Cl)c(F)c1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate?
The InChIKey is HJLDGZDQFXDEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FNO5/c1-5-23-12(21)15(17,13(22)24-14(2,3)4)10(20)8-6-9(18)11(16)19-7-8/h6-7H,5H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate has a molecular weight of 380.20 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate is sourced from PubChem (CID 88621322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).