tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C21H20ClF3N2O4 — CID 22262045

IUPACtert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2cccc(Cl)n2)C1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O4/c1-20(2,3)31-19(29)27-15(11-12-7-9-13(10-8-12)21(23,24)25)17(30-18(27)28)14-5-4-6-16(22)26-14/h4-10,15,17H,11H2,1-3H3
InChIKeyZFJWYKCIDGUTQU-UHFFFAOYSA-N
MW456.85 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 22262045) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID22262045
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Nametert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2cccc(Cl)n2)C1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O4/c1-20(2,3)31-19(29)27-15(11-12-7-9-13(10-8-12)21(23,24)25)17(30-18(27)28)14-5-4-6-16(22)26-14/h4-10,15,17H,11H2,1-3H3
InChIKeyZFJWYKCIDGUTQU-UHFFFAOYSA-N
XLogP5.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 55.79
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 tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 22262045) is tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC(c2cccc(Cl)n2)C1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZFJWYKCIDGUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-20(2,3)31-19(29)27-15(11-12-7-9-13(10-8-12)21(23,24)25)17(30-18(27)28)14-5-4-6-16(22)26-14/h4-10,15,17H,11H2,1-3H3.
What are the key properties of tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 456.85 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-chloro-2-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22262045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).