benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate

C39H50N2O8 — CID 90930187

About benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate

benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate (PubChem CID 90930187) has the molecular formula C39H50N2O8 and a molecular weight of 674.84 g/mol. Its IUPAC name is benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate
• PubChem CID: 90930187
• Molecular Formula: C39H50N2O8
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.36
• IUPAC Name: benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate
• SMILES: C=CCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OCCCOC)cc1
• InChI: InChI=1S/C39H50N2O8/c1-4-20-46-36-26-41(39(42)49-28-30-10-6-5-7-11-30)27-37(38(36)32-13-15-33(16-14-32)45-23-9-22-44-3)48-29-31-12-17-35-34(25-31)40(19-24-47-35)18-8-21-43-2/h4-7,10-17,25,36-38H,1,8-9,18-24,26-29H2,2-3H3/t36-,37+,38+/m1/s1
• InChIKey: TUZOTSBLJZCPNC-XWTVRQILSA-N
• XLogP: 6.23
• TPSA: 88.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate (CID 90930187) is benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate.

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

The canonical SMILES for benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate is C=CCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OCCCOC)cc1.

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

The InChIKey is TUZOTSBLJZCPNC-XWTVRQILSA-N. The full InChI is InChI=1S/C39H50N2O8/c1-4-20-46-36-26-41(39(42)49-28-30-10-6-5-7-11-30)27-37(38(36)32-13-15-33(16-14-32)45-23-9-22-44-3)48-29-31-12-17-35-34(25-31)40(19-24-47-35)18-8-21-43-2/h4-7,10-17,25,36-38H,1,8-9,18-24,26-29H2,2-3H3/t36-,37+,38+/m1/s1.

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

benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate has a molecular weight of 674.84 g/mol, XLogP of 6.23, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-prop-2-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 90930187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).