methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate

C13H23NO2 — CID 18388389

IUPACmethyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)C(C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-6-7-14-8-10(12(15)16-5)11(9-14)13(2,3)4/h6,10-11H,1,7-9H2,2-5H3
InChIKeyAKFVHVWVZLONEM-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate

methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 18388389) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID18388389
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)C(C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-6-7-14-8-10(12(15)16-5)11(9-14)13(2,3)4/h6,10-11H,1,7-9H2,2-5H3
InChIKeyAKFVHVWVZLONEM-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 18713591
CID 18713591
CID 59923136
CID 59923136
CID 70163253
CID 70163253
CID 142014971
CID 142014971
CID 153236546
CID 153236546
CID 163446340
CID 163446340
CID 163595838
CID 163595838
CID 163595839
CID 163595839
CID 63148541
CID 63148541
CID 76986462
CID 76986462
CID 80341162
CID 80341162
CID 106984122
CID 106984122

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate (CID 18388389) is methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate is C=CCN1CC(C(=O)OC)C(C(C)(C)C)C1.
What is the InChIKey of methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is AKFVHVWVZLONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-7-14-8-10(12(15)16-5)11(9-14)13(2,3)4/h6,10-11H,1,7-9H2,2-5H3.
What are the key properties of methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate?
methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-1-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 18388389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).