2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid

C9H15NO2 — CID 115563173

IUPAC2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCCN1
InChIInChI=1S/C9H15NO2/c1-2-3-5-9(8(11)12)6-4-7-10-9/h2-3,10H,4-7H2,1H3,(H,11,12)/b3-2+
InChIKeyVFQFNDJQQYRSQH-NSCUHMNNSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds3

About 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid

2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 115563173) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid
PubChem CID115563173
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCCN1
InChIInChI=1S/C9H15NO2/c1-2-3-5-9(8(11)12)6-4-7-10-9/h2-3,10H,4-7H2,1H3,(H,11,12)/b3-2+
InChIKeyVFQFNDJQQYRSQH-NSCUHMNNSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid (CID 115563173) is 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid is C/C=C/CC1(C(=O)O)CCCN1.
What is the InChIKey of 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VFQFNDJQQYRSQH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-5-9(8(11)12)6-4-7-10-9/h2-3,10H,4-7H2,1H3,(H,11,12)/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid?
2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115563173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).