tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H32BrFN2O5S — CID 70258934

IUPACtert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCO[C@@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C24H32BrFN2O5S/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)19-27-24(17-11-15(25)8-9-18(17)26)12-16(31-7)10-14(24)13-34-19/h8-9,11,14,16H,10,12-13H2,1-7H3/t14-,16+,24?/m0/s1
InChIKeyDIRHBHCHIAZEAL-QDAYRFTRSA-N
MW559.50 g/mol
LogP6.48
Rot. Bonds2

About tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70258934) has the molecular formula C24H32BrFN2O5S and a molecular weight of 559.50 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID70258934
Molecular FormulaC24H32BrFN2O5S
Molecular Weight559.50 g/mol
Exact Mass558.12
IUPAC Nametert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCO[C@@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C24H32BrFN2O5S/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)19-27-24(17-11-15(25)8-9-18(17)26)12-16(31-7)10-14(24)13-34-19/h8-9,11,14,16H,10,12-13H2,1-7H3/t14-,16+,24?/m0/s1
InChIKeyDIRHBHCHIAZEAL-QDAYRFTRSA-N
XLogP6.48
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][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-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70258934) is tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CO[C@@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC2(c2cc(Br)ccc2F)C1.
What is the InChIKey of tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DIRHBHCHIAZEAL-QDAYRFTRSA-N. The full InChI is InChI=1S/C24H32BrFN2O5S/c1-22(2,3)32-20(29)28(21(30)33-23(4,5)6)19-27-24(17-11-15(25)8-9-18(17)26)12-16(31-7)10-14(24)13-34-19/h8-9,11,14,16H,10,12-13H2,1-7H3/t14-,16+,24?/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 559.50 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70258934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).