tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H44BFN2O8S — CID 142379413

IUPACtert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-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(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C29H44BFN2O8S/c1-24(2,3)38-22(34)33(23(35)39-25(4,5)6)21-26(7,8)42(36,37)17-29(13,32-21)19-16-18(14-15-20(19)31)30-40-27(9,10)28(11,12)41-30/h14-16H,17H2,1-13H3/t29-/m0/s1
InChIKeyUVWXWBAYFVEZFX-LJAQVGFWSA-N
MW610.55 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 142379413) has the molecular formula C29H44BFN2O8S and a molecular weight of 610.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID142379413
Molecular FormulaC29H44BFN2O8S
Molecular Weight610.55 g/mol
Exact Mass610.29
IUPAC Nametert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-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(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C29H44BFN2O8S/c1-24(2,3)38-22(34)33(23(35)39-25(4,5)6)21-26(7,8)42(36,37)17-29(13,32-21)19-16-18(14-15-20(19)31)30-40-27(9,10)28(11,12)41-30/h14-16H,17H2,1-13H3/t29-/m0/s1
InChIKeyUVWXWBAYFVEZFX-LJAQVGFWSA-N
XLogP5.12
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde
CID 158061689
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
CID 161148890
ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
CID 142379344
tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90301449
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate
CID 86724247
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 142379413) is tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-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(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UVWXWBAYFVEZFX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H44BFN2O8S/c1-24(2,3)38-22(34)33(23(35)39-25(4,5)6)21-26(7,8)42(36,37)17-29(13,32-21)19-16-18(14-15-20(19)31)30-40-27(9,10)28(11,12)41-30/h14-16H,17H2,1-13H3/t29-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 610.55 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 142379413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).