tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate

C15H20FN3O3 — CID 125499635

IUPACtert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(N)ccc2F)CO1
InChIInChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)18-12-19-15(4,8-21-12)10-7-9(17)5-6-11(10)16/h5-7H,8,17H2,1-4H3,(H,18,19,20)/t15-/m1/s1
InChIKeyFQQJJXKNAMOFIM-OAHLLOKOSA-N
MW309.34 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate (PubChem CID 125499635) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
PubChem CID125499635
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(N)ccc2F)CO1
InChIInChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)18-12-19-15(4,8-21-12)10-7-9(17)5-6-11(10)16/h5-7H,8,17H2,1-4H3,(H,18,19,20)/t15-/m1/s1
InChIKeyFQQJJXKNAMOFIM-OAHLLOKOSA-N
XLogP2.53
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[4-[5-amino-4-(aminomethyl)-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 123860976
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-[(6R)-6-(5-amino-2-fluorophenyl)-2,3-dichloro-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamate
CID 86699182
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-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate (CID 125499635) is tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@](C)(c2cc(N)ccc2F)CO1.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate?
The InChIKey is FQQJJXKNAMOFIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-14(2,3)22-13(20)18-12-19-15(4,8-21-12)10-7-9(17)5-6-11(10)16/h5-7H,8,17H2,1-4H3,(H,18,19,20)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate has a molecular weight of 309.34 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate is sourced from PubChem (CID 125499635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).