tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate

C16H20F3N3O3 — CID 58304160

IUPACtert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)C(F)(F)CO1
InChIInChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)21-12-22-15(4,16(18,19)8-24-12)10-7-9(20)5-6-11(10)17/h5-7H,8,20H2,1-4H3,(H,21,22,23)/t15-/m1/s1
InChIKeyGEDHUTOAXWTSJJ-OAHLLOKOSA-N
MW359.35 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate

tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate (PubChem CID 58304160) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
PubChem CID58304160
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)C(F)(F)CO1
InChIInChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)21-12-22-15(4,16(18,19)8-24-12)10-7-9(20)5-6-11(10)17/h5-7H,8,20H2,1-4H3,(H,21,22,23)/t15-/m1/s1
InChIKeyGEDHUTOAXWTSJJ-OAHLLOKOSA-N
XLogP3.17
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate (CID 58304160) is tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)C(F)(F)CO1.
What is the InChIKey of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The InChIKey is GEDHUTOAXWTSJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)21-12-22-15(4,16(18,19)8-24-12)10-7-9(20)5-6-11(10)17/h5-7H,8,20H2,1-4H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate has a molecular weight of 359.35 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 58304160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).