[(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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Related Compounds

(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one
CID 67914886
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
CID 156697946
[3-(aziridin-2-yl)-3,5-dimethylcyclohexyl] (Z)-but-2-enoate
CID 163939821
4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482201
bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
CID 154928944
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
CID 162866706
[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate
CID 54277553
(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 68942605
1-(2,5-dimethylpiperazin-1-yl)pent-4-en-1-one
CID 64979472
2-methyl-4-(trifluoromethoxy)pyrrolidine
CID 68562745
1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122482302

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).