(3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

C35H50N2O9Si — CID 69387374

About (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

(3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (PubChem CID 69387374) has the molecular formula C35H50N2O9Si and a molecular weight of 670.88 g/mol. Its IUPAC name is (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• PubChem CID: 69387374
• Molecular Formula: C35H50N2O9Si
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.33
• IUPAC Name: (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(C(=O)O)cc3)cc21
• InChI: InChI=1S/C35H50N2O9Si/c1-22(2)47(23(3)4,24(5)6)46-31-19-36(35(41)42)18-30(33(31)26-10-12-27(13-11-26)34(39)40)44-20-25-9-14-29-28(17-25)37(15-8-16-43-7)32(38)21-45-29/h9-14,17,22-24,30-31,33H,8,15-16,18-21H2,1-7H3,(H,39,40)(H,41,42)/t30-,31?,33?/m0/s1
• InChIKey: FHUIPFSTRNDGRM-IMWTUOTRSA-N
• XLogP: 6.37
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The IUPAC name of (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (CID 69387374) is (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(C(=O)O)cc3)cc21.

What is the InChIKey of (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The InChIKey is FHUIPFSTRNDGRM-IMWTUOTRSA-N. The full InChI is InChI=1S/C35H50N2O9Si/c1-22(2)47(23(3)4,24(5)6)46-31-19-36(35(41)42)18-30(33(31)26-10-12-27(13-11-26)34(39)40)44-20-25-9-14-29-28(17-25)37(15-8-16-43-7)32(38)21-45-29/h9-14,17,22-24,30-31,33H,8,15-16,18-21H2,1-7H3,(H,39,40)(H,41,42)/t30-,31?,33?/m0/s1.

What are the key properties of (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

(3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid has a molecular weight of 670.88 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 69387374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).