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

C17H23F3N4O3 — CID 123860976

IUPACtert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)c(CN)cc2F)C(F)(F)CO1
InChIInChI=1S/C17H23F3N4O3/c1-15(2,3)27-14(25)23-13-24-16(4,17(19,20)8-26-13)10-6-12(22)9(7-21)5-11(10)18/h5-6H,7-8,21-22H2,1-4H3,(H,23,24,25)
InChIKeyNGRBEERTVZXXKC-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate (PubChem CID 123860976) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
PubChem CID123860976
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)c(CN)cc2F)C(F)(F)CO1
InChIInChI=1S/C17H23F3N4O3/c1-15(2,3)27-14(25)23-13-24-16(4,17(19,20)8-26-13)10-6-12(22)9(7-21)5-11(10)18/h5-6H,7-8,21-22H2,1-4H3,(H,23,24,25)
InChIKeyNGRBEERTVZXXKC-UHFFFAOYSA-N
XLogP2.63
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 87318776
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
tert-butyl N-[(11bR)-10-amino-4a-fluoro-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate
CID 131735335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate (CID 123860976) is tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)c(CN)cc2F)C(F)(F)CO1.
What is the InChIKey of tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The InChIKey is NGRBEERTVZXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-15(2,3)27-14(25)23-13-24-16(4,17(19,20)8-26-13)10-6-12(22)9(7-21)5-11(10)18/h5-6H,7-8,21-22H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate has a molecular weight of 388.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 123860976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).