tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C47H63F2N5O5Si — CID 177095514

About tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177095514) has the molecular formula C47H63F2N5O5Si and a molecular weight of 844.13 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177095514
• Molecular Formula: C47H63F2N5O5Si
• Molecular Weight: 844.13 g/mol
• Exact Mass: 843.46
• IUPAC Name: tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)c4CO3)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C47H63F2N5O5Si/c1-28(2)60(29(3)4,30(5)6)18-15-36-39(49)14-11-31-19-35(55)20-37(42(31)36)41-21-40-38(26-57-41)43(51-44(50-40)58-27-47-16-10-17-53(47)23-32(48)22-47)52-24-33-12-13-34(25-52)54(33)45(56)59-46(7,8)9/h11,14,19-20,28-30,32-34,41,55H,10,12-13,16-17,21-27H2,1-9H3/t32-,33?,34?,41?,47+/m1/s1
• InChIKey: LUBCDTSSACVUCO-PJPIHNICSA-N
• XLogP: 9.40
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.13
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177095514) is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)c4CO3)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LUBCDTSSACVUCO-PJPIHNICSA-N. The full InChI is InChI=1S/C47H63F2N5O5Si/c1-28(2)60(29(3)4,30(5)6)18-15-36-39(49)14-11-31-19-35(55)20-37(42(31)36)41-21-40-38(26-57-41)43(51-44(50-40)58-27-47-16-10-17-53(47)23-32(48)22-47)52-24-33-12-13-34(25-52)54(33)45(56)59-46(7,8)9/h11,14,19-20,28-30,32-34,41,55H,10,12-13,16-17,21-27H2,1-9H3/t32-,33?,34?,41?,47+/m1/s1.

What are the key properties of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 844.13 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177095514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).