1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C13H18FNO3 — CID 119258940

IUPAC1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H18FNO3/c14-13(12(17)18)6-7-15(9-13)11(16)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,17,18)
InChIKeyZJUXESVYWHOYSH-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.90
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258940) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258940
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H18FNO3/c14-13(12(17)18)6-7-15(9-13)11(16)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,17,18)
InChIKeyZJUXESVYWHOYSH-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727391
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707162
2-(cyclohexen-1-yl)-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 84592419
6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175104
(5R)-7-[2-(cyclohexen-1-yl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 95773358
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406333
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
2-(cyclohexen-1-yl)-1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)ethanone
CID 127892280
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
1-benzyl-8-[2-(cyclohexen-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 26344303
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258940) is 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CC1=CCCCC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ZJUXESVYWHOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c14-13(12(17)18)6-7-15(9-13)11(16)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,17,18).
What are the key properties of 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).