1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H16FNO3 — CID 119258052

IUPAC1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FNO3/c13-12(11(16)17)6-7-14(8-12)10(15)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,16,17)
InChIKeyRYHYWLMTBAVOSH-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.37
Rot. Bonds2

About 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258052) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258052
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FNO3/c13-12(11(16)17)6-7-14(8-12)10(15)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,16,17)
InChIKeyRYHYWLMTBAVOSH-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.37
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 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258052) is 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(C1CC=CCC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RYHYWLMTBAVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c13-12(11(16)17)6-7-14(8-12)10(15)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,16,17).
What are the key properties of 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 241.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).