tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H38F2N4O8S — CID 118884846

IUPACtert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C28H38F2N4O8S/c1-16-27(8,18-14-17(34(38)39)15-19(29)20(18)30)31-22(43-28(16,9)21(35)32-10-12-40-13-11-32)33(23(36)41-25(2,3)4)24(37)42-26(5,6)7/h14-16H,10-13H2,1-9H3/t16-,27-,28-/m0/s1
InChIKeyIGAWUMWKXALBGV-YLTFJWLSSA-N
MW628.70 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118884846) has the molecular formula C28H38F2N4O8S and a molecular weight of 628.70 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118884846
Molecular FormulaC28H38F2N4O8S
Molecular Weight628.70 g/mol
Exact Mass628.24
IUPAC Nametert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C28H38F2N4O8S/c1-16-27(8,18-14-17(34(38)39)15-19(29)20(18)30)31-22(43-28(16,9)21(35)32-10-12-40-13-11-32)33(23(36)41-25(2,3)4)24(37)42-26(5,6)7/h14-16H,10-13H2,1-9H3/t16-,27-,28-/m0/s1
InChIKeyIGAWUMWKXALBGV-YLTFJWLSSA-N
XLogP5.62
TPSA140.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118884846) is tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc([N+](=O)[O-])cc(F)c1F.
What is the InChIKey of tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IGAWUMWKXALBGV-YLTFJWLSSA-N. The full InChI is InChI=1S/C28H38F2N4O8S/c1-16-27(8,18-14-17(34(38)39)15-19(29)20(18)30)31-22(43-28(16,9)21(35)32-10-12-40-13-11-32)33(23(36)41-25(2,3)4)24(37)42-26(5,6)7/h14-16H,10-13H2,1-9H3/t16-,27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 628.70 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118884846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).