4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C27H34N2O7 — CID 91147249

About 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 91147249) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 91147249
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(CC(=O)O)cc3)cc21
• InChI: InChI=1S/C27H34N2O7/c1-34-13-2-10-28-12-14-35-24-8-5-20(15-23(24)28)18-36-25-17-29(27(32)33)11-9-22(25)21-6-3-19(4-7-21)16-26(30)31/h3-8,15,22,25H,2,9-14,16-18H2,1H3,(H,30,31)(H,32,33)
• InChIKey: KKWAVZGNRYZVSP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 91147249) is 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(CC(=O)O)cc3)cc21.

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

The InChIKey is KKWAVZGNRYZVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-34-13-2-10-28-12-14-35-24-8-5-20(15-23(24)28)18-36-25-17-29(27(32)33)11-9-22(25)21-6-3-19(4-7-21)16-26(30)31/h3-8,15,22,25H,2,9-14,16-18H2,1H3,(H,30,31)(H,32,33).

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

4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91147249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).