1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid

C12H21NO2 — CID 22322909

IUPAC1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C/C=C/CN1CCC(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-3-4-7-13-8-6-11(9-13)12(14)15/h3-4,10-11H,5-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyFHCCKUAXXLTZNW-ONEGZZNKSA-N
MW211.31 g/mol
LogP2.00
Rot. Bonds5

About 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid

1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 22322909) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID22322909
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C/C=C/CN1CCC(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-3-4-7-13-8-6-11(9-13)12(14)15/h3-4,10-11H,5-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyFHCCKUAXXLTZNW-ONEGZZNKSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid (CID 22322909) is 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid is CC(C)C/C=C/CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FHCCKUAXXLTZNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)5-3-4-7-13-8-6-11(9-13)12(14)15/h3-4,10-11H,5-9H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid?
1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 211.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).