diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate

C17H30N2O5 — CID 23206145

IUPACdiethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCN1CCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H30N2O5/c1-4-23-15(21)17(18-14(3)20,16(22)24-5-2)10-6-7-11-19-12-8-9-13-19/h4-13H2,1-3H3,(H,18,20)
InChIKeyKZOLKDUHMQEFDW-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.25
Rot. Bonds10

About diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate

diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate (PubChem CID 23206145) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate
PubChem CID23206145
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Namediethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCN1CCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H30N2O5/c1-4-23-15(21)17(18-14(3)20,16(22)24-5-2)10-6-7-11-19-12-8-9-13-19/h4-13H2,1-3H3,(H,18,20)
InChIKeyKZOLKDUHMQEFDW-UHFFFAOYSA-N
XLogP1.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate (CID 23206145) is diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate is CCOC(=O)C(CCCCN1CCCC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The InChIKey is KZOLKDUHMQEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-4-23-15(21)17(18-14(3)20,16(22)24-5-2)10-6-7-11-19-12-8-9-13-19/h4-13H2,1-3H3,(H,18,20).
What are the key properties of diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate?
diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate has a molecular weight of 342.44 g/mol, XLogP of 1.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate is sourced from PubChem (CID 23206145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).