methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C19H23FN2O5S — CID 148542033

About methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 148542033) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 148542033
• Molecular Formula: C19H23FN2O5S
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.13
• IUPAC Name: methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(c2ccc(N3C4CCC3CS(=O)C4)c(F)c2)C(=O)O1
• InChI: InChI=1S/C19H23FN2O5S/c1-26-18(23)7-5-15-9-21(19(24)27-15)12-4-6-17(16(20)8-12)22-13-2-3-14(22)11-28(25)10-13/h4,6,8,13-15H,2-3,5,7,9-11H2,1H3/t13?,14?,15-,28?/m0/s1
• InChIKey: MSIXLVRVVFQVEA-BERXXLLYSA-N
• XLogP: 2.20
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 148542033) is methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2ccc(N3C4CCC3CS(=O)C4)c(F)c2)C(=O)O1.

What is the InChIKey of methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is MSIXLVRVVFQVEA-BERXXLLYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-26-18(23)7-5-15-9-21(19(24)27-15)12-4-6-17(16(20)8-12)22-13-2-3-14(22)11-28(25)10-13/h4,6,8,13-15H,2-3,5,7,9-11H2,1H3/t13?,14?,15-,28?/m0/s1.

What are the key properties of methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 410.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 148542033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).