tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C29H35Cl3N2O6 — CID 3298203

About tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 3298203) has the molecular formula C29H35Cl3N2O6 and a molecular weight of 613.97 g/mol. Its IUPAC name is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 3298203
• Molecular Formula: C29H35Cl3N2O6
• Molecular Weight: 613.97 g/mol
• Exact Mass: 612.16
• IUPAC Name: tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O1
• InChI: InChI=1S/C29H35Cl3N2O6/c1-28(2,3)40-25(36)23-8-5-13-34(23)16-22-15-24(19-11-9-18(17-35)10-12-19)39-26(38-22)20-6-4-7-21(14-20)33-27(37)29(30,31)32/h4,6-7,9-12,14,22-24,26,35H,5,8,13,15-17H2,1-3H3,(H,33,37)
• InChIKey: IPBJQADKMTVEBD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.97
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 3298203) is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O1.

What is the InChIKey of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is IPBJQADKMTVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl3N2O6/c1-28(2,3)40-25(36)23-8-5-13-34(23)16-22-15-24(19-11-9-18(17-35)10-12-19)39-26(38-22)20-6-4-7-21(14-20)33-27(37)29(30,31)32/h4,6-7,9-12,14,22-24,26,35H,5,8,13,15-17H2,1-3H3,(H,33,37).

What are the key properties of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 613.97 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3298203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).