tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate

C20H31FN2O6 — CID 156885391

IUPACtert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1)C(C)C
InChIInChI=1S/C20H31FN2O6/c1-13(2)16(17(24)26-6)14-11-15(22-29-14)27-12-20(21)7-9-23(10-8-20)18(25)28-19(3,4)5/h11,13,16H,7-10,12H2,1-6H3
InChIKeyUMCULUVUNNXQQU-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 156885391) has the molecular formula C20H31FN2O6 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID156885391
Molecular FormulaC20H31FN2O6
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Nametert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1)C(C)C
InChIInChI=1S/C20H31FN2O6/c1-13(2)16(17(24)26-6)14-11-15(22-29-14)27-12-20(21)7-9-23(10-8-20)18(25)28-19(3,4)5/h11,13,16H,7-10,12H2,1-6H3
InChIKeyUMCULUVUNNXQQU-UHFFFAOYSA-N
XLogP3.71
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate (CID 156885391) is tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate is COC(=O)C(c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1)C(C)C.
What is the InChIKey of tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is UMCULUVUNNXQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O6/c1-13(2)16(17(24)26-6)14-11-15(22-29-14)27-12-20(21)7-9-23(10-8-20)18(25)28-19(3,4)5/h11,13,16H,7-10,12H2,1-6H3.
What are the key properties of tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).