1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid

C13H19NO2 — CID 89009992

IUPAC1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid
SMILESC=C/C=C(\C=C/C)CN1CCC(C(=O)O)C1
InChIInChI=1S/C13H19NO2/c1-3-5-11(6-4-2)9-14-8-7-12(10-14)13(15)16/h3-6,12H,1,7-10H2,2H3,(H,15,16)/b6-4-,11-5+
InChIKeyHNGBZDKIMBUEQB-NQTKGXIKSA-N
MW221.30 g/mol
LogP2.08
Rot. Bonds5

About 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid

1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid (PubChem CID 89009992) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid
PubChem CID89009992
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid
SMILESC=C/C=C(\C=C/C)CN1CCC(C(=O)O)C1
InChIInChI=1S/C13H19NO2/c1-3-5-11(6-4-2)9-14-8-7-12(10-14)13(15)16/h3-6,12H,1,7-10H2,2H3,(H,15,16)/b6-4-,11-5+
InChIKeyHNGBZDKIMBUEQB-NQTKGXIKSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid (CID 89009992) is 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid is C=C/C=C(\C=C/C)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HNGBZDKIMBUEQB-NQTKGXIKSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-11(6-4-2)9-14-8-7-12(10-14)13(15)16/h3-6,12H,1,7-10H2,2H3,(H,15,16)/b6-4-,11-5+.
What are the key properties of 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid?
1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89009992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).