tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate

C21H26FN3O3 — CID 58631217

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccnnc3)cc2)OC1(C)C
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(12-22)18(27-21(25,4)5)15-8-6-14(7-9-15)16-10-11-23-24-13-16/h6-11,13,17-18H,12H2,1-5H3/t17-,18-/m1/s1
InChIKeyGRFGLPYYQHSVIE-QZTJIDSGSA-N
MW387.46 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58631217) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58631217
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccnnc3)cc2)OC1(C)C
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(12-22)18(27-21(25,4)5)15-8-6-14(7-9-15)16-10-11-23-24-13-16/h6-11,13,17-18H,12H2,1-5H3/t17-,18-/m1/s1
InChIKeyGRFGLPYYQHSVIE-QZTJIDSGSA-N
XLogP4.53
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.53
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)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate (CID 58631217) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccnnc3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is GRFGLPYYQHSVIE-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(12-22)18(27-21(25,4)5)15-8-6-14(7-9-15)16-10-11-23-24-13-16/h6-11,13,17-18H,12H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 4.53, 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)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).