(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C27H34ClFN4O5Si — CID 68675631

About (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 68675631) has the molecular formula C27H34ClFN4O5Si and a molecular weight of 577.13 g/mol. Its IUPAC name is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 68675631
• Molecular Formula: C27H34ClFN4O5Si
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.20
• IUPAC Name: (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
• SMILES: COc1cc(OC[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)O)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
• InChI: InChI=1S/C27H34ClFN4O5Si/c1-27(2,3)39(5,6)38-19-10-17(33(13-19)26(34)35)14-37-23-12-18(36-4)11-22-24(23)25(31-15-30-22)32-16-7-8-21(29)20(28)9-16/h7-9,11-12,15,17,19H,10,13-14H2,1-6H3,(H,34,35)(H,30,31,32)/t17-,19+/m1/s1
• InChIKey: SYCQPJUPJSSMTF-MJGOQNOKSA-N
• XLogP: 6.70
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 68675631) is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid is COc1cc(OC[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)O)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.

What is the InChIKey of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is SYCQPJUPJSSMTF-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H34ClFN4O5Si/c1-27(2,3)39(5,6)38-19-10-17(33(13-19)26(34)35)14-37-23-12-18(36-4)11-22-24(23)25(31-15-30-22)32-16-7-8-21(29)20(28)9-16/h7-9,11-12,15,17,19H,10,13-14H2,1-6H3,(H,34,35)(H,30,31,32)/t17-,19+/m1/s1.

What are the key properties of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid?

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 577.13 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68675631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).