tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate

C17H20FN3O5 — CID 171550103

IUPACtert-butyl (2R,2'S)-2'-carbamoyl-6-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)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C17H20FN3O5/c1-16(2,3)26-15(24)21-8-17(7-11(21)13(19)22)14(23)20-10-6-9(18)4-5-12(10)25-17/h4-6,11H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t11-,17+/m0/s1
InChIKeyJWYFDDSHVZFQSH-APPDUMDISA-N
MW365.36 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate

tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate (PubChem CID 171550103) has the molecular formula C17H20FN3O5 and a molecular weight of 365.36 g/mol. Its IUPAC name is tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
PubChem CID171550103
Molecular FormulaC17H20FN3O5
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Nametert-butyl (2R,2'S)-2'-carbamoyl-6-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)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C17H20FN3O5/c1-16(2,3)26-15(24)21-8-17(7-11(21)13(19)22)14(23)20-10-6-9(18)4-5-12(10)25-17/h4-6,11H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t11-,17+/m0/s1
InChIKeyJWYFDDSHVZFQSH-APPDUMDISA-N
XLogP1.39
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550047
(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171732899
[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]carbamic acid
CID 174241810
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733531
tert-butyl (5S,8S)-8-carbamoyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 168792888
tert-butyl (6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecane-9-carboxylate
CID 175903341
tert-butyl (2'S,3S)-2'-carbamoylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-1'-carboxylate
CID 167078747
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733516
tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate
CID 171733539
tert-butyl (2'S,3R)-2'-carbamoyl-2-oxospiro[1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-1'-carboxylate
CID 171733314
N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate (CID 171550103) is tert-butyl (2R,2'S)-2'-carbamoyl-6-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-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R,2'S)-2'-carbamoyl-6-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)Oc1ccc(F)cc1NC2=O.
What is the InChIKey of tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is JWYFDDSHVZFQSH-APPDUMDISA-N. The full InChI is InChI=1S/C17H20FN3O5/c1-16(2,3)26-15(24)21-8-17(7-11(21)13(19)22)14(23)20-10-6-9(18)4-5-12(10)25-17/h4-6,11H,7-8H2,1-3H3,(H2,19,22)(H,20,23)/t11-,17+/m0/s1.
What are the key properties of tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate?
tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 171550103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).