tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate

C26H42N2O5 — CID 90227192

IUPACtert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate
SMILESCCCCOC1CC(CN(CCC(=O)OCC)Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H42N2O5/c1-6-8-16-32-23-17-22(28(20-23)25(30)33-26(3,4)5)19-27(15-14-24(29)31-7-2)18-21-12-10-9-11-13-21/h9-13,22-23H,6-8,14-20H2,1-5H3
InChIKeyODIIPKWMPAZBDQ-UHFFFAOYSA-N
MW462.63 g/mol
LogP4.64
Rot. Bonds12

About tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate

tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate (PubChem CID 90227192) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate
PubChem CID90227192
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate
SMILESCCCCOC1CC(CN(CCC(=O)OCC)Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H42N2O5/c1-6-8-16-32-23-17-22(28(20-23)25(30)33-26(3,4)5)19-27(15-14-24(29)31-7-2)18-21-12-10-9-11-13-21/h9-13,22-23H,6-8,14-20H2,1-5H3
InChIKeyODIIPKWMPAZBDQ-UHFFFAOYSA-N
XLogP4.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate (CID 90227192) is tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate is CCCCOC1CC(CN(CCC(=O)OCC)Cc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate?
The InChIKey is ODIIPKWMPAZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-6-8-16-32-23-17-22(28(20-23)25(30)33-26(3,4)5)19-27(15-14-24(29)31-7-2)18-21-12-10-9-11-13-21/h9-13,22-23H,6-8,14-20H2,1-5H3.
What are the key properties of tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate?
tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[benzyl-(3-ethoxy-3-oxopropyl)amino]methyl]-4-butoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90227192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).