tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H25ClFN3O3 — CID 58631203

IUPACtert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(Cl)nn3)cc2)OC1(C)C
InChIInChI=1S/C21H25ClFN3O3/c1-20(2,3)29-19(27)26-16(12-23)18(28-21(26,4)5)14-8-6-13(7-9-14)15-10-11-17(22)25-24-15/h6-11,16,18H,12H2,1-5H3/t16-,18-/m1/s1
InChIKeyRCOQAWKYZGJABA-SJLPKXTDSA-N
MW421.90 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58631203) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID58631203
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Nametert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(Cl)nn3)cc2)OC1(C)C
InChIInChI=1S/C21H25ClFN3O3/c1-20(2,3)29-19(27)26-16(12-23)18(28-21(26,4)5)14-8-6-13(7-9-14)15-10-11-17(22)25-24-15/h6-11,16,18H,12H2,1-5H3/t16-,18-/m1/s1
InChIKeyRCOQAWKYZGJABA-SJLPKXTDSA-N
XLogP5.18
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 58631203) is tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(Cl)nn3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RCOQAWKYZGJABA-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-20(2,3)29-19(27)26-16(12-23)18(28-21(26,4)5)14-8-6-13(7-9-14)15-10-11-17(22)25-24-15/h6-11,16,18H,12H2,1-5H3/t16-,18-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).