3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid

C11H16FNO3 — CID 115731688

IUPAC3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCC/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H16FNO3/c1-3-4-8(2)9(14)13-6-5-11(12,7-13)10(15)16/h4H,3,5-7H2,1-2H3,(H,15,16)/b8-4-
InChIKeyOCLUQQULVUDAEZ-YWEYNIOJSA-N
MW229.25 g/mol
LogP1.37
Rot. Bonds3

About 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 115731688) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID115731688
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCC/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H16FNO3/c1-3-4-8(2)9(14)13-6-5-11(12,7-13)10(15)16/h4H,3,5-7H2,1-2H3,(H,15,16)/b8-4-
InChIKeyOCLUQQULVUDAEZ-YWEYNIOJSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpent-2-en-1-one
CID 80707062
1-(4-acetylpiperazin-1-yl)-2-methylpent-2-en-1-one
CID 71897559
(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one
CID 107406314
1-[2-(butanoylamino)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259173
1-(2,2-dichlorocyclopropanecarbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731724
3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid
CID 119258382
3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
CID 122129365
1-ethyl-4-fluoropiperidine-4-carboxylic acid;hydrochloride
CID 90079651
1-(4,5-diethylfuran-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120688263
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid (CID 115731688) is 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid is CC/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OCLUQQULVUDAEZ-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-3-4-8(2)9(14)13-6-5-11(12,7-13)10(15)16/h4H,3,5-7H2,1-2H3,(H,15,16)/b8-4-.
What are the key properties of 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 229.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).