tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate

C12H21NO2 — CID 72780141

IUPACtert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate
SMILESC=C(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-9(2)10-7-6-8-13(10)11(14)15-12(3,4)5/h10H,1,6-8H2,2-5H3
InChIKeyWYGWDWVOEABTCU-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.96
Rot. Bonds1

About tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate

tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate (PubChem CID 72780141) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate
PubChem CID72780141
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate
SMILESC=C(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-9(2)10-7-6-8-13(10)11(14)15-12(3,4)5/h10H,1,6-8H2,2-5H3
InChIKeyWYGWDWVOEABTCU-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-prop-1-en-2-ylpyrrolidine-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-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate (CID 72780141) is tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate is C=C(C)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The InChIKey is WYGWDWVOEABTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)10-7-6-8-13(10)11(14)15-12(3,4)5/h10H,1,6-8H2,2-5H3.
What are the key properties of tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate?
tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-1-en-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 72780141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).