(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine

C9H15N — CID 134863473

IUPAC(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine
SMILESC=C/C=C/N1CCC[C@H]1C
InChIInChI=1S/C9H15N/c1-3-4-7-10-8-5-6-9(10)2/h3-4,7,9H,1,5-6,8H2,2H3/b7-4+/t9-/m1/s1
InChIKeyZKKWJCOTOIXZCO-ILFKPUCNSA-N
MW137.23 g/mol
LogP2.17
Rot. Bonds2

About (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine

(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine (PubChem CID 134863473) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine
PubChem CID134863473
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine
SMILESC=C/C=C/N1CCC[C@H]1C
InChIInChI=1S/C9H15N/c1-3-4-7-10-8-5-6-9(10)2/h3-4,7,9H,1,5-6,8H2,2H3/b7-4+/t9-/m1/s1
InChIKeyZKKWJCOTOIXZCO-ILFKPUCNSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine (CID 134863473) is (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine is C=C/C=C/N1CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine?
The InChIKey is ZKKWJCOTOIXZCO-ILFKPUCNSA-N. The full InChI is InChI=1S/C9H15N/c1-3-4-7-10-8-5-6-9(10)2/h3-4,7,9H,1,5-6,8H2,2H3/b7-4+/t9-/m1/s1.
What are the key properties of (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine?
(2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine has a molecular weight of 137.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1E)-buta-1,3-dienyl]-2-methylpyrrolidine is sourced from PubChem (CID 134863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).