tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H44F4N4O4Si — CID 171769885

About tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769885) has the molecular formula C31H44F4N4O4Si and a molecular weight of 640.80 g/mol. Its IUPAC name is tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769885
• Molecular Formula: C31H44F4N4O4Si
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.31
• IUPAC Name: tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CCC1(C)CN(c1nc(OC[C@]3(CO[Si](C)(C)C(C)(C)C)CC3(F)F)nc3c(F)cc(F)cc13)C2
• InChI: InChI=1S/C31H44F4N4O4Si/c1-27(2,3)43-26(40)39-20-10-11-29(39,7)16-38(14-20)24-21-12-19(32)13-22(33)23(21)36-25(37-24)41-17-30(15-31(30,34)35)18-42-44(8,9)28(4,5)6/h12-13,20H,10-11,14-18H2,1-9H3/t20-,29?,30+/m1/s1
• InChIKey: PZCXWMZXWUVXLR-ANCXTDGSSA-N
• XLogP: 7.31
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769885) is tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC1(C)CN(c1nc(OC[C@]3(CO[Si](C)(C)C(C)(C)C)CC3(F)F)nc3c(F)cc(F)cc13)C2.

What is the InChIKey of tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PZCXWMZXWUVXLR-ANCXTDGSSA-N. The full InChI is InChI=1S/C31H44F4N4O4Si/c1-27(2,3)43-26(40)39-20-10-11-29(39,7)16-38(14-20)24-21-12-19(32)13-22(33)23(21)36-25(37-24)41-17-30(15-31(30,34)35)18-42-44(8,9)28(4,5)6/h12-13,20H,10-11,14-18H2,1-9H3/t20-,29?,30+/m1/s1.

What are the key properties of tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).