tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C22H25FN2O5 — CID 167526763

IUPACtert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(=O)Oc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](C)CO2
InChIInChI=1S/C22H25FN2O5/c1-13-12-28-20-18(25(13)21(27)30-22(3,4)5)11-16(19(24-20)29-14(2)26)10-15-6-8-17(23)9-7-15/h6-9,11,13H,10,12H2,1-5H3/t13-/m0/s1
InChIKeySWYGWOAHRUZACY-ZDUSSCGKSA-N
MW416.45 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526763) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID167526763
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Nametert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(=O)Oc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](C)CO2
InChIInChI=1S/C22H25FN2O5/c1-13-12-28-20-18(25(13)21(27)30-22(3,4)5)11-16(19(24-20)29-14(2)26)10-15-6-8-17(23)9-7-15/h6-9,11,13H,10,12H2,1-5H3/t13-/m0/s1
InChIKeySWYGWOAHRUZACY-ZDUSSCGKSA-N
XLogP4.26
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526483
tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 167526967
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526576
tert-butyl (2R,5S)-4-[2-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 167526877
tert-butyl (2R,5S)-4-[2-[(2S)-6-(acetyloxymethyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]piperazine-1-carboxylate
CID 167526471
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-formyl-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526862
tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 175410957
[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl] N-tert-butylcarbamate
CID 175410882
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-(propanoylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526493
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526510
benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526703
benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526763) is tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(=O)Oc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](C)CO2.
What is the InChIKey of tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is SWYGWOAHRUZACY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-13-12-28-20-18(25(13)21(27)30-22(3,4)5)11-16(19(24-20)29-14(2)26)10-15-6-8-17(23)9-7-15/h6-9,11,13H,10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).