tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate

C18H19FN4O5 — CID 171550047

IUPACtert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(C#N)cc(F)c1NC2=O
InChIInChI=1S/C18H19FN4O5/c1-17(2,3)28-16(26)23-8-18(6-11(23)14(21)24)15(25)22-13-10(19)4-9(7-20)5-12(13)27-18/h4-5,11H,6,8H2,1-3H3,(H2,21,24)(H,22,25)/t11-,18+/m0/s1
InChIKeyXBXLAKQUQDVMHG-BBATYDOGSA-N
MW390.37 g/mol
LogP1.26
Rot. Bonds1

About tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate

tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate (PubChem CID 171550047) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
PubChem CID171550047
Molecular FormulaC18H19FN4O5
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Nametert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(C#N)cc(F)c1NC2=O
InChIInChI=1S/C18H19FN4O5/c1-17(2,3)28-16(26)23-8-18(6-11(23)14(21)24)15(25)22-13-10(19)4-9(7-20)5-12(13)27-18/h4-5,11H,6,8H2,1-3H3,(H2,21,24)(H,22,25)/t11-,18+/m0/s1
InChIKeyXBXLAKQUQDVMHG-BBATYDOGSA-N
XLogP1.26
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate (CID 171550047) is tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(C#N)cc(F)c1NC2=O.
What is the InChIKey of tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is XBXLAKQUQDVMHG-BBATYDOGSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-17(2,3)28-16(26)23-8-18(6-11(23)14(21)24)15(25)22-13-10(19)4-9(7-20)5-12(13)27-18/h4-5,11H,6,8H2,1-3H3,(H2,21,24)(H,22,25)/t11-,18+/m0/s1.
What are the key properties of tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 171550047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).