3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

C29H50N2O6Si — CID 142784945

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 142784945) has the molecular formula C29H50N2O6Si and a molecular weight of 550.81 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
• PubChem CID: 142784945
• Molecular Formula: C29H50N2O6Si
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.34
• IUPAC Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CC(CO[Si](C(C)C)(C(C)C)C(C)C)CN(C(=O)O)C3)cc21
• InChI: InChI=1S/C29H50N2O6Si/c1-21(2)38(22(3)4,23(5)6)37-20-25-15-26(18-31(17-25)29(32)33)36-19-24-9-10-28-27(16-24)30(12-14-35-28)11-8-13-34-7/h9-10,16,21-23,25-26H,8,11-15,17-20H2,1-7H3,(H,32,33)
• InChIKey: DLCSKRCLAIKBHG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (CID 142784945) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CC(CO[Si](C(C)C)(C(C)C)C(C)C)CN(C(=O)O)C3)cc21.

What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?

The InChIKey is DLCSKRCLAIKBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O6Si/c1-21(2)38(22(3)4,23(5)6)37-20-25-15-26(18-31(17-25)29(32)33)36-19-24-9-10-28-27(16-24)30(12-14-35-28)11-8-13-34-7/h9-10,16,21-23,25-26H,8,11-15,17-20H2,1-7H3,(H,32,33).

What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid has a molecular weight of 550.81 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 142784945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).