1-[(E)-but-2-enyl]-3-methylpyrrolidine

C9H17N — CID 23396927

IUPAC1-[(E)-but-2-enyl]-3-methylpyrrolidine
SMILESC/C=C/CN1CCC(C)C1
InChIInChI=1S/C9H17N/c1-3-4-6-10-7-5-9(2)8-10/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyCQFIXBJGBDOIAA-ONEGZZNKSA-N
MW139.24 g/mol
LogP1.90
Rot. Bonds2

About 1-[(E)-but-2-enyl]-3-methylpyrrolidine

1-[(E)-but-2-enyl]-3-methylpyrrolidine (PubChem CID 23396927) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-methylpyrrolidine
PubChem CID23396927
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name1-[(E)-but-2-enyl]-3-methylpyrrolidine
SMILESC/C=C/CN1CCC(C)C1
InChIInChI=1S/C9H17N/c1-3-4-6-10-7-5-9(2)8-10/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyCQFIXBJGBDOIAA-ONEGZZNKSA-N
XLogP1.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-but-2-enyl]-3-methylpyrrolidine?
The IUPAC name of 1-[(E)-but-2-enyl]-3-methylpyrrolidine (CID 23396927) is 1-[(E)-but-2-enyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-methylpyrrolidine is C/C=C/CN1CCC(C)C1.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-methylpyrrolidine?
The InChIKey is CQFIXBJGBDOIAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17N/c1-3-4-6-10-7-5-9(2)8-10/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-3-methylpyrrolidine?
1-[(E)-but-2-enyl]-3-methylpyrrolidine has a molecular weight of 139.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3-methylpyrrolidine is sourced from PubChem (CID 23396927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).