tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate

C37H57ClFN3O4Si — CID 71494316

About tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate (PubChem CID 71494316) has the molecular formula C37H57ClFN3O4Si and a molecular weight of 690.42 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate
• PubChem CID: 71494316
• Molecular Formula: C37H57ClFN3O4Si
• Molecular Weight: 690.42 g/mol
• Exact Mass: 689.38
• IUPAC Name: tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate
• SMILES: CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(Cl)ccc1F)NC(=O)OC(C)(C)C)CC1(CCC1)O2
• InChI: InChI=1S/C37H57ClFN3O4Si/c1-34(2,3)20-24-17-27-30(21-37(15-12-16-37)44-32(27)41-22-24)40-23-31(46-47(10,11)36(7,8)9)29(42-33(43)45-35(4,5)6)19-25-18-26(38)13-14-28(25)39/h13-14,17-18,22,29-31,40H,12,15-16,19-21,23H2,1-11H3,(H,42,43)/t29-,30-,31+/m0/s1
• InChIKey: OCXBYUHRQZFMSP-RWSKJCERSA-N
• XLogP: 9.32
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.42
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate (CID 71494316) is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(Cl)ccc1F)NC(=O)OC(C)(C)C)CC1(CCC1)O2.

What is the InChIKey of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate?

The InChIKey is OCXBYUHRQZFMSP-RWSKJCERSA-N. The full InChI is InChI=1S/C37H57ClFN3O4Si/c1-34(2,3)20-24-17-27-30(21-37(15-12-16-37)44-32(27)41-22-24)40-23-31(46-47(10,11)36(7,8)9)29(42-33(43)45-35(4,5)6)19-25-18-26(38)13-14-28(25)39/h13-14,17-18,22,29-31,40H,12,15-16,19-21,23H2,1-11H3,(H,42,43)/t29-,30-,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate has a molecular weight of 690.42 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(5-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 71494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).