tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C20H24FN3O4 — CID 130345377

IUPACtert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C20H24FN3O4/c1-19(2,3)27-18(26)24-11-10-20(21,13-24)17(25)23(4)16-12-15(28-22-16)14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3
InChIKeyQASJXRISRVSEBZ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 130345377) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID130345377
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Nametert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C20H24FN3O4/c1-19(2,3)27-18(26)24-11-10-20(21,13-24)17(25)23(4)16-12-15(28-22-16)14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3
InChIKeyQASJXRISRVSEBZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 130345377) is tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is CN(C(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1)c1cc(-c2ccccc2)on1.
What is the InChIKey of tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QASJXRISRVSEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-19(2,3)27-18(26)24-11-10-20(21,13-24)17(25)23(4)16-12-15(28-22-16)14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130345377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).