1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid

C13H23NO2 — CID 106978657

IUPAC1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CC=C(C)C
InChIInChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-5-9-14(13)10-6-11(2)3/h6H,4-5,7-10H2,1-3H3,(H,15,16)
InChIKeyZCSYIKNVNSHHGL-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds5

About 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978657) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978657
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CC=C(C)C
InChIInChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-5-9-14(13)10-6-11(2)3/h6H,4-5,7-10H2,1-3H3,(H,15,16)
InChIKeyZCSYIKNVNSHHGL-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
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

1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106439339
1-(2-amino-2-oxoethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978992
1-(2,3-dichloroprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978685
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979055
1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979017
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978783
1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978777
1-[3-(methylcarbamoylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978985
1-[3-(cyclopropylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978859
1-[(3-methylcyclohexyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979297

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106978657) is 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1CC=C(C)C.
What is the InChIKey of 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is ZCSYIKNVNSHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-5-9-14(13)10-6-11(2)3/h6H,4-5,7-10H2,1-3H3,(H,15,16).
What are the key properties of 1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 5 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)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).