6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C15H20FNO3 — CID 22960032

IUPAC6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C1CN(C(=O)C2CC=CCC2C(=O)O)CC1CCF
InChIInChI=1S/C15H20FNO3/c1-10-8-17(9-11(10)6-7-16)14(18)12-4-2-3-5-13(12)15(19)20/h2-3,11-13H,1,4-9H2,(H,19,20)
InChIKeyLXVFGQPBXWHEEV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.03
Rot. Bonds4

About 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22960032) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22960032
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C1CN(C(=O)C2CC=CCC2C(=O)O)CC1CCF
InChIInChI=1S/C15H20FNO3/c1-10-8-17(9-11(10)6-7-16)14(18)12-4-2-3-5-13(12)15(19)20/h2-3,11-13H,1,4-9H2,(H,19,20)
InChIKeyLXVFGQPBXWHEEV-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 22960032) is 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is C=C1CN(C(=O)C2CC=CCC2C(=O)O)CC1CCF.
What is the InChIKey of 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LXVFGQPBXWHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-8-17(9-11(10)6-7-16)14(18)12-4-2-3-5-13(12)15(19)20/h2-3,11-13H,1,4-9H2,(H,19,20).
What are the key properties of 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22960032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).