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

C18H23F4N3O3 — CID 66666212

IUPACtert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CO[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H23F4N3O3/c1-15(2,3)28-14(26)24-13-17(5,18(20,21)22)27-9-16(4,25-13)11-8-10(23)6-7-12(11)19/h6-8H,9,23H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyWADRBMZORTWACC-DLBZAZTESA-N
MW405.39 g/mol
LogP3.90
Rot. Bonds1

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

tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (PubChem CID 66666212) has the molecular formula C18H23F4N3O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
PubChem CID66666212
Molecular FormulaC18H23F4N3O3
Molecular Weight405.39 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CO[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H23F4N3O3/c1-15(2,3)28-14(26)24-13-17(5,18(20,21)22)27-9-16(4,25-13)11-8-10(23)6-7-12(11)19/h6-8H,9,23H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyWADRBMZORTWACC-DLBZAZTESA-N
XLogP3.90
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 122196031
(RS)-N-[3-(5-Amino-3-methyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-4-fluoro-phenyl]-3,3,3-trifluoro-propionamide
CID 50991223
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2,3,3-tetrafluoropropanamide
CID 50991319
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 50991410
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 50991411
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide
CID 50992123
N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 50992409
[(R)-4-(5-amino-2-fluoro-phenyl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl]-carbamic acid tert-butyl ester
CID 58304160
[5-(3-Amino-phenyl)-5-difluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66665306
Racemic [5-(5-amino-2-fluoro-phenyl)-5-difluoromethyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-yl]-carbamic acid tert-butyl ester
CID 66665339
[(R)-5-(5-Amino-2-fluoro-phenyl)-5-fluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66665357
[5-(5-Amino-2-fluoro-phenyl)-5-fluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66665358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (CID 66666212) is tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CO[C@@]1(C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The InChIKey is WADRBMZORTWACC-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23F4N3O3/c1-15(2,3)28-14(26)24-13-17(5,18(20,21)22)27-9-16(4,25-13)11-8-10(23)6-7-12(11)19/h6-8H,9,23H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate has a molecular weight of 405.39 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is sourced from PubChem (CID 66666212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).