tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate

C22H23FN4O5 — CID 137378655

IUPACtert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-16-9-8-15(17(28)25-14-6-4-13(23)5-7-14)26-18(16)31-22(19(27)29)10-11-24-12-22/h4-9,24H,10-12H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyMPYSMMZOZUTHHI-JOCHJYFZSA-N
MW442.45 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate

tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate (PubChem CID 137378655) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate
PubChem CID137378655
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Nametert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-16-9-8-15(17(28)25-14-6-4-13(23)5-7-14)26-18(16)31-22(19(27)29)10-11-24-12-22/h4-9,24H,10-12H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyMPYSMMZOZUTHHI-JOCHJYFZSA-N
XLogP2.87
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate?
The IUPAC name of tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate (CID 137378655) is tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate?
The InChIKey is MPYSMMZOZUTHHI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-16-9-8-15(17(28)25-14-6-4-13(23)5-7-14)26-18(16)31-22(19(27)29)10-11-24-12-22/h4-9,24H,10-12H2,1-3H3,(H,25,28)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate?
tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1-carboxylate is sourced from PubChem (CID 137378655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).