benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C38H50N2O9 — CID 91044309

About benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 91044309) has the molecular formula C38H50N2O9 and a molecular weight of 678.82 g/mol. Its IUPAC name is benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 91044309
• Molecular Formula: C38H50N2O9
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.35
• IUPAC Name: benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OCCO)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C38H50N2O9/c1-43-18-6-15-39-16-19-46-34-14-11-31(23-33(34)39)28-48-36-25-40(38(42)49-27-29-7-4-3-5-8-29)24-35(47-20-17-41)37(36)32-12-9-30(10-13-32)26-45-22-21-44-2/h3-5,7-14,23,35-37,41H,6,15-22,24-28H2,1-2H3/t35-,36+,37+/m1/s1
• InChIKey: HOPKDISSHMJPOT-BOALQFNTSA-N
• XLogP: 4.78
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 91044309) is benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OCCO)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is HOPKDISSHMJPOT-BOALQFNTSA-N. The full InChI is InChI=1S/C38H50N2O9/c1-43-18-6-15-39-16-19-46-34-14-11-31(23-33(34)39)28-48-36-25-40(38(42)49-27-29-7-4-3-5-8-29)24-35(47-20-17-41)37(36)32-12-9-30(10-13-32)26-45-22-21-44-2/h3-5,7-14,23,35-37,41H,6,15-22,24-28H2,1-2H3/t35-,36+,37+/m1/s1.

What are the key properties of benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 678.82 g/mol, XLogP of 4.78, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4R,5R)-3-(2-hydroxyethoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).