tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate

C13H23NO2 — CID 131241143

IUPACtert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate
SMILESCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-8-11-9-7-10-14(11)12(15)16-13(2,3)4/h6,8,11H,5,7,9-10H2,1-4H3/b8-6+
InChIKeyKNXIKIDJRZJLDN-SOFGYWHQSA-N
MW225.33 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 131241143) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate
PubChem CID131241143
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate
SMILESCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-8-11-9-7-10-14(11)12(15)16-13(2,3)4/h6,8,11H,5,7,9-10H2,1-4H3/b8-6+
InChIKeyKNXIKIDJRZJLDN-SOFGYWHQSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate (CID 131241143) is tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate is CC/C=C/C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is KNXIKIDJRZJLDN-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-8-11-9-7-10-14(11)12(15)16-13(2,3)4/h6,8,11H,5,7,9-10H2,1-4H3/b8-6+.
What are the key properties of tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131241143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).