1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide

C9H14N2O — CID 5463368

IUPAC1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C/N1CCCC1C(N)=O
InChIInChI=1S/C9H14N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h2-3,6,8H,1,4-5,7H2,(H2,10,12)/b6-3+
InChIKeyAOEFTBNCQMQBOY-ZZXKWVIFSA-N
MW166.22 g/mol
LogP0.64
Rot. Bonds3

About 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide

1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide (PubChem CID 5463368) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide
PubChem CID5463368
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C/N1CCCC1C(N)=O
InChIInChI=1S/C9H14N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h2-3,6,8H,1,4-5,7H2,(H2,10,12)/b6-3+
InChIKeyAOEFTBNCQMQBOY-ZZXKWVIFSA-N
XLogP0.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.64
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-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide (CID 5463368) is 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide is C=C/C=C/N1CCCC1C(N)=O.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide?
The InChIKey is AOEFTBNCQMQBOY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h2-3,6,8H,1,4-5,7H2,(H2,10,12)/b6-3+.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide?
1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide has a molecular weight of 166.22 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-buta-1,3-dienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 5463368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).