tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

C31H37F5N4O5S — CID 160650009

About tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (PubChem CID 160650009) has the molecular formula C31H37F5N4O5S and a molecular weight of 672.72 g/mol. Its IUPAC name is tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
• PubChem CID: 160650009
• Molecular Formula: C31H37F5N4O5S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.24
• IUPAC Name: tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(CC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@H]2CCCN=[S@]2(=O)C1(C)C
• InChI: InChI=1S/C31H37F5N4O5S/c1-28(2,3)45-25(42)15-23-29(4,5)46(43)24(8-7-13-38-46)30(6,40-23)26-20(32)11-9-18(39-26)14-22(41)21-12-10-19(16-37-21)44-17-31(35,36)27(33)34/h9-12,16,24,27H,7-8,13-15,17H2,1-6H3/t24-,30+,46-/m1/s1
• InChIKey: QWKLQMGXJJXHMW-FMKVCKBSSA-N
• XLogP: 6.13
• TPSA: 120.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (CID 160650009) is tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(CC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@H]2CCCN=[S@]2(=O)C1(C)C.

What is the InChIKey of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The InChIKey is QWKLQMGXJJXHMW-FMKVCKBSSA-N. The full InChI is InChI=1S/C31H37F5N4O5S/c1-28(2,3)45-25(42)15-23-29(4,5)46(43)24(8-7-13-38-46)30(6,40-23)26-20(32)11-9-18(39-26)14-22(41)21-12-10-19(16-37-21)44-17-31(35,36)27(33)34/h9-12,16,24,27H,7-8,13-15,17H2,1-6H3/t24-,30+,46-/m1/s1.

What are the key properties of tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate has a molecular weight of 672.72 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is sourced from PubChem (CID 160650009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).