tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate

C13H23NO3 — CID 10988429

IUPACtert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCCC=O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-6-8-11(14)7-4-5-10-15/h10-11H,4-9H2,1-3H3
InChIKeyRCWONZWAXFPYSU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 10988429) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID10988429
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCCC=O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-6-8-11(14)7-4-5-10-15/h10-11H,4-9H2,1-3H3
InChIKeyRCWONZWAXFPYSU-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate (CID 10988429) is tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCCC=O.
What is the InChIKey of tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is RCWONZWAXFPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-6-8-11(14)7-4-5-10-15/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10988429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).