prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate

C26H32N2O6 — CID 3706209

About prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 3706209) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 3706209
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C26H32N2O6/c1-2-13-32-26(31)27-21-9-7-20(8-10-21)25-33-23(16-28-12-11-22(30)15-28)14-24(34-25)19-5-3-18(17-29)4-6-19/h2-10,22-25,29-30H,1,11-17H2,(H,27,31)
• InChIKey: JEUVVDJZHKGHIG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 3706209) is prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is JEUVVDJZHKGHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-2-13-32-26(31)27-21-9-7-20(8-10-21)25-33-23(16-28-12-11-22(30)15-28)14-24(34-25)19-5-3-18(17-29)4-6-19/h2-10,22-25,29-30H,1,11-17H2,(H,27,31).

What are the key properties of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 3706209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).