(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid

C13H19NO3 — CID 141145573

IUPAC(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)=CC=C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)6-7-10(3)12(15)14-8-4-5-11(14)13(16)17/h6-7,11H,4-5,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyWRAGWEJJAPMJJC-LLVKDONJSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds3

About (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141145573) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
PubChem CID141145573
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)=CC=C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)6-7-10(3)12(15)14-8-4-5-11(14)13(16)17/h6-7,11H,4-5,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyWRAGWEJJAPMJJC-LLVKDONJSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24696348
1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid
CID 67662162
(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
CID 137349216
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel
CID 166087011
1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 123249043
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
CID 58958728
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid (CID 141145573) is (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid is CC(C)=CC=C(C)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WRAGWEJJAPMJJC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)6-7-10(3)12(15)14-8-4-5-11(14)13(16)17/h6-7,11H,4-5,8H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141145573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).