tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H35Cl3FN5O3Si — CID 166540959

About tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166540959) has the molecular formula C25H35Cl3FN5O3Si and a molecular weight of 607.03 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166540959
• Molecular Formula: C25H35Cl3FN5O3Si
• Molecular Weight: 607.03 g/mol
• Exact Mass: 605.16
• IUPAC Name: tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(c1nc(Cl)nc3c(F)c(Cl)nc(Cl)c13)C2
• InChI: InChI=1S/C25H35Cl3FN5O3Si/c1-24(2,3)37-23(35)34-13-9-10-14(34)15(12-36-38(7,8)25(4,5)6)33(11-13)21-16-18(30-22(28)32-21)17(29)20(27)31-19(16)26/h13-15H,9-12H2,1-8H3/t13-,14+,15-/m0/s1
• InChIKey: OBHQOQLTQZXASY-ZNMIVQPWSA-N
• XLogP: 7.10
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.03
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166540959) is tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(c1nc(Cl)nc3c(F)c(Cl)nc(Cl)c13)C2.

What is the InChIKey of tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OBHQOQLTQZXASY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C25H35Cl3FN5O3Si/c1-24(2,3)37-23(35)34-13-9-10-14(34)15(12-36-38(7,8)25(4,5)6)33(11-13)21-16-18(30-22(28)32-21)17(29)20(27)31-19(16)26/h13-15H,9-12H2,1-8H3/t13-,14+,15-/m0/s1.

What are the key properties of tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 607.03 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166540959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).