ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate

C22H33ClN2O4Si — CID 58334705

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate (PubChem CID 58334705) has the molecular formula C22H33ClN2O4Si and a molecular weight of 453.06 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
• PubChem CID: 58334705
• Molecular Formula: C22H33ClN2O4Si
• Molecular Weight: 453.06 g/mol
• Exact Mass: 452.19
• IUPAC Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cnc(Cl)cc2c1=O
• InChI: InChI=1S/C22H33ClN2O4Si/c1-9-28-21(27)16-12-25(17-11-24-19(23)10-15(17)20(16)26)18(14(2)3)13-29-30(7,8)22(4,5)6/h10-12,14,18H,9,13H2,1-8H3/t18-/m1/s1
• InChIKey: KUCGEKSEPVYBLZ-GOSISDBHSA-N
• XLogP: 5.45
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate (CID 58334705) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cnc(Cl)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate?

The InChIKey is KUCGEKSEPVYBLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33ClN2O4Si/c1-9-28-21(27)16-12-25(17-11-24-19(23)10-15(17)20(16)26)18(14(2)3)13-29-30(7,8)22(4,5)6/h10-12,14,18H,9,13H2,1-8H3/t18-/m1/s1.

What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate has a molecular weight of 453.06 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 58334705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).