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

C21H26FN3O3 — CID 58631046

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnn3)cc2)OC1(C)C
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(13-22)18(27-21(25,4)5)15-10-8-14(9-11-15)16-7-6-12-23-24-16/h6-12,17-18H,13H2,1-5H3/t17-,18-/m1/s1
InChIKeyHWLLOCGQMOMADL-QZTJIDSGSA-N
MW387.46 g/mol
LogP4.53
Rot. Bonds3

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

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58631046) 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-3-ylphenyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58631046
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnn3)cc2)OC1(C)C
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(13-22)18(27-21(25,4)5)15-10-8-14(9-11-15)16-7-6-12-23-24-16/h6-12,17-18H,13H2,1-5H3/t17-,18-/m1/s1
InChIKeyHWLLOCGQMOMADL-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

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

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Related Compounds

(R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-((S)-1-(4-(pyridazin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109242
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
CID 58631201
tert-butyl (4S,5R)-5-[4-(6-chloropyridazin-3-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631203
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-4-ylphenyl)-1,3-oxazolidine-3-carboxylate
CID 58631217
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridazin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857480
(4S,5R)-5-[4-(6-Dimethylaminomethyl-pyridin-3-yl)-phenyl]-4-fluoromethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 86695470
(6-{4-[(4S,5R)-3-(2,2-Difluoro-acetyl)-4-fluoromethyl-2,2-dimethyl-oxazolidin-5-yl]-phenyl}-pyridazin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 86695524
tert-butyl N-[[6-[4-[(4R,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate
CID 89798603
(S)-tert-Butyl 2-(4-(1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)phenyl)morpholine-4-carboxylate
CID 118412982
(S)-tert-Butyl 2-(4-(1-(4-fluorophenyl)-1H-pyrazol-4-yl)phenyl)morpholine-4-carboxylate
CID 118412997
tert-butyl N-[[6-[4-[3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate
CID 123517804
Tert-butyl 5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 123704327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate (CID 58631046) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cccnn3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is HWLLOCGQMOMADL-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-17(13-22)18(27-21(25,4)5)15-10-8-14(9-11-15)16-7-6-12-23-24-16/h6-12,17-18H,13H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-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-3-ylphenyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).