[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate

C13H21NO2 — CID 69384389

IUPAC[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate
SMILESCC=CCCC=CC(=O)OC1CN[C@@H](C)C1
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-13(15)16-12-9-11(2)14-10-12/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyMAIGOZJXURYDGO-PXYINDEMSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds5

About [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate

[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate (PubChem CID 69384389) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate.

Molecular Properties

Compound Name[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate
PubChem CID69384389
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate
SMILESCC=CCCC=CC(=O)OC1CN[C@@H](C)C1
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-13(15)16-12-9-11(2)14-10-12/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyMAIGOZJXURYDGO-PXYINDEMSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate?
The IUPAC name of [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate (CID 69384389) is [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate.
What is the SMILES notation for [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate?
The canonical SMILES for [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate is CC=CCCC=CC(=O)OC1CN[C@@H](C)C1.
What is the InChIKey of [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate?
The InChIKey is MAIGOZJXURYDGO-PXYINDEMSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-5-6-7-8-13(15)16-12-9-11(2)14-10-12/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate?
[(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate has a molecular weight of 223.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methylpyrrolidin-3-yl] octa-2,6-dienoate is sourced from PubChem (CID 69384389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).