4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid

C30H39FN2O7Si — CID 140734542

About 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 140734542) has the molecular formula C30H39FN2O7Si and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid
• PubChem CID: 140734542
• Molecular Formula: C30H39FN2O7Si
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.25
• IUPAC Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(=O)O)cc1F)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C30H39FN2O7Si/c1-29(2,3)39-28(38)33(16-19-10-9-18(27(36)37)15-22(19)31)17-24(40-41(7,8)30(4,5)6)20-11-13-23(34)26-21(20)12-14-25(35)32-26/h9-15,24,34H,16-17H2,1-8H3,(H,32,35)(H,36,37)/t24-/m0/s1
• InChIKey: OZWPEWHRTRHVDZ-DEOSSOPVSA-N
• XLogP: 6.57
• TPSA: 129.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
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 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid?

The IUPAC name of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid (CID 140734542) is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)O)cc1F)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid?

The InChIKey is OZWPEWHRTRHVDZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39FN2O7Si/c1-29(2,3)39-28(38)33(16-19-10-9-18(27(36)37)15-22(19)31)17-24(40-41(7,8)30(4,5)6)20-11-13-23(34)26-21(20)12-14-25(35)32-26/h9-15,24,34H,16-17H2,1-8H3,(H,32,35)(H,36,37)/t24-/m0/s1.

What are the key properties of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid?

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 586.73 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 140734542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).