tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H26F3N3O6S — CID 59250596

IUPACtert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CS1
InChIInChI=1S/C21H26F3N3O6S/c1-18(2,3)32-16(28)26(17(29)33-19(4,5)6)15-25-20(7,21(23,24)11-34-15)13-10-12(27(30)31)8-9-14(13)22/h8-10H,11H2,1-7H3/t20-/m1/s1
InChIKeyBRUMSZOEOFNIPP-HXUWFJFHSA-N
MW505.52 g/mol
LogP5.86
Rot. Bonds2

About tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59250596) has the molecular formula C21H26F3N3O6S and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59250596
Molecular FormulaC21H26F3N3O6S
Molecular Weight505.52 g/mol
Exact Mass505.15
IUPAC Nametert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CS1
InChIInChI=1S/C21H26F3N3O6S/c1-18(2,3)32-16(28)26(17(29)33-19(4,5)6)15-25-20(7,21(23,24)11-34-15)13-10-12(27(30)31)8-9-14(13)22/h8-10H,11H2,1-7H3/t20-/m1/s1
InChIKeyBRUMSZOEOFNIPP-HXUWFJFHSA-N
XLogP5.86
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693460
tert-butyl N-[(4aS,5S,8aS)-5-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827165
tert-butyl N-[(4aS,8aS)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827212
tert-butyl N-[(4aR,6S,7aS)-6-fluoro-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827248
tert-butyl N-[(4aR,7aS)-6,6-difluoro-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827264
tert-butyl N-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827292
(+/-)-di-tert-butyl [(4aR*,7aS*)-7a-(5-amino-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-yl]imidodicarbonate
CID 57827297
tert-butyl N-[(4aR)-8a-(2-fluoro-5-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827341
tert-butyl N-[(4aR,8aS)-6-fluoro-8a-(2-fluoro-5-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827356
tert-butyl N-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827414
tert-butyl N-[(4aR,8aS)-8a-(2,3-difluoro-5-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827457
tert-butyl N-[(4aR,9aS)-9a-(2-fluoro-5-nitrophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-yl]carbamate
CID 57827592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59250596) is tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CS1.
What is the InChIKey of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BRUMSZOEOFNIPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26F3N3O6S/c1-18(2,3)32-16(28)26(17(29)33-19(4,5)6)15-25-20(7,21(23,24)11-34-15)13-10-12(27(30)31)8-9-14(13)22/h8-10H,11H2,1-7H3/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 505.52 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).