3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid

C30H42N2O6 — CID 68686495

About 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid

3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68686495) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68686495
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)C(=O)O)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C30H42N2O6/c1-30(2,29(33)34)18-23-17-25(22-7-9-24(36-4)10-8-22)28(19-31-23)38-20-21-6-11-27-26(16-21)32(13-15-37-27)12-5-14-35-3/h6-11,16,23,25,28,31H,5,12-15,17-20H2,1-4H3,(H,33,34)/t23-,25-,28+/m1/s1
• InChIKey: WUVFLRICVBHGKN-LOLUNWTRSA-N
• XLogP: 4.46
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid (CID 68686495) is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)C(=O)O)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is WUVFLRICVBHGKN-LOLUNWTRSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-30(2,29(33)34)18-23-17-25(22-7-9-24(36-4)10-8-22)28(19-31-23)38-20-21-6-11-27-26(16-21)32(13-15-37-27)12-5-14-35-3/h6-11,16,23,25,28,31H,5,12-15,17-20H2,1-4H3,(H,33,34)/t23-,25-,28+/m1/s1.

What are the key properties of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid?

3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 526.67 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).