tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate

C20H24F4N2O4 — CID 159621818

IUPACtert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
SMILESC[C@H]1OCC2(c3cc(N)ccc3F)N=C(CC(=O)OC(C)(C)C)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C20H24F4N2O4/c1-10-16-17(20(22,23)24)29-14(8-15(27)30-18(2,3)4)26-19(16,9-28-10)12-7-11(25)5-6-13(12)21/h5-7,10,16-17H,8-9,25H2,1-4H3/t10-,16+,17+,19?/m1/s1
InChIKeyMNZFUDADHOBMFK-YVNIFCKLSA-N
MW432.41 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate

tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate (PubChem CID 159621818) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
PubChem CID159621818
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
SMILESC[C@H]1OCC2(c3cc(N)ccc3F)N=C(CC(=O)OC(C)(C)C)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C20H24F4N2O4/c1-10-16-17(20(22,23)24)29-14(8-15(27)30-18(2,3)4)26-19(16,9-28-10)12-7-11(25)5-6-13(12)21/h5-7,10,16-17H,8-9,25H2,1-4H3/t10-,16+,17+,19?/m1/s1
InChIKeyMNZFUDADHOBMFK-YVNIFCKLSA-N
XLogP3.73
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 162048452
tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 90986293
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 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 157171911
2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 159424150
tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693221
(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 146414753
(4aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(2-fluoropropan-2-yl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342137
(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
CID 157420885
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-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate (CID 159621818) is tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate is C[C@H]1OCC2(c3cc(N)ccc3F)N=C(CC(=O)OC(C)(C)C)O[C@H](C(F)(F)F)[C@H]12.
What is the InChIKey of tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The InChIKey is MNZFUDADHOBMFK-YVNIFCKLSA-N. The full InChI is InChI=1S/C20H24F4N2O4/c1-10-16-17(20(22,23)24)29-14(8-15(27)30-18(2,3)4)26-19(16,9-28-10)12-7-11(25)5-6-13(12)21/h5-7,10,16-17H,8-9,25H2,1-4H3/t10-,16+,17+,19?/m1/s1.
What are the key properties of tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate has a molecular weight of 432.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate is sourced from PubChem (CID 159621818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).