1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H23NO2 — CID 106984122

IUPAC1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)=CCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)5-7-14-8-6-13(9-14,11(3)4)12(15)16/h5,11H,6-9H2,1-4H3,(H,15,16)
InChIKeyWRAJFGIVLWGZNH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984122) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984122
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)=CCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)5-7-14-8-6-13(9-14,11(3)4)12(15)16/h5,11H,6-9H2,1-4H3,(H,15,16)
InChIKeyWRAJFGIVLWGZNH-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 18388389
CID 18388389
CID 22323005
CID 22323005
CID 59923136
CID 59923136
CID 73882429
CID 73882429
CID 63031872
CID 63031872
CID 63146283
CID 63146283
CID 63147684
CID 63147684
CID 63147685
CID 63147685
CID 63147686
CID 63147686
CID 63148408
CID 63148408
CID 63148409
CID 63148409
CID 63148461
CID 63148461

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984122) is 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)=CCN1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is WRAJFGIVLWGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)5-7-14-8-6-13(9-14,11(3)4)12(15)16/h5,11H,6-9H2,1-4H3,(H,15,16).
What are the key properties of 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).