tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate

C28H35F2NO5S — CID 118223146

About tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate

tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate (PubChem CID 118223146) has the molecular formula C28H35F2NO5S and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate
• PubChem CID: 118223146
• Molecular Formula: C28H35F2NO5S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CC2COC2)C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C28H35F2NO5S/c1-18-10-11-26(20-8-6-5-7-9-20)37(33,34)31(18)15-21-13-25(30)22(14-24(21)29)23(12-19-16-35-17-19)27(32)36-28(2,3)4/h5-9,13-14,18-19,23,26H,10-12,15-17H2,1-4H3/t18-,23?,26+/m0/s1
• InChIKey: RSRNXHHLKJEBAD-BTCHQWDBSA-N
• XLogP: 5.48
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate?

The IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate (CID 118223146) is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate.

What is the SMILES notation for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate?

The canonical SMILES for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CC2COC2)C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate?

The InChIKey is RSRNXHHLKJEBAD-BTCHQWDBSA-N. The full InChI is InChI=1S/C28H35F2NO5S/c1-18-10-11-26(20-8-6-5-7-9-20)37(33,34)31(18)15-21-13-25(30)22(14-24(21)29)23(12-19-16-35-17-19)27(32)36-28(2,3)4/h5-9,13-14,18-19,23,26H,10-12,15-17H2,1-4H3/t18-,23?,26+/m0/s1.

What are the key properties of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate?

tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate has a molecular weight of 535.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate is sourced from PubChem (CID 118223146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).