propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate

C13H23NO2 — CID 162400393

IUPACpropan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/C1CCCN1C(=O)OC(C)C
InChIInChI=1S/C13H23NO2/c1-4-5-6-8-12-9-7-10-14(12)13(15)16-11(2)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+
InChIKeySTTHHOZOZVWPIV-SOFGYWHQSA-N
MW225.33 g/mol
LogP3.35
Rot. Bonds4

About propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate

propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 162400393) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
PubChem CID162400393
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namepropan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/C1CCCN1C(=O)OC(C)C
InChIInChI=1S/C13H23NO2/c1-4-5-6-8-12-9-7-10-14(12)13(15)16-11(2)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+
InChIKeySTTHHOZOZVWPIV-SOFGYWHQSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[(E)-pent-1-enyl]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 propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (CID 162400393) is propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is CCC/C=C/C1CCCN1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is STTHHOZOZVWPIV-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-6-8-12-9-7-10-14(12)13(15)16-11(2)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+.
What are the key properties of propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162400393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).