4-butyl-1-fluoropyrrolidine-2-carboxylic acid

C9H16FNO2 — CID 87921919

IUPAC4-butyl-1-fluoropyrrolidine-2-carboxylic acid
SMILESCCCCC1CC(C(=O)O)N(F)C1
InChIInChI=1S/C9H16FNO2/c1-2-3-4-7-5-8(9(12)13)11(10)6-7/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyLMYCXSAUYBCWRM-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.84
Rot. Bonds4

About 4-butyl-1-fluoropyrrolidine-2-carboxylic acid

4-butyl-1-fluoropyrrolidine-2-carboxylic acid (PubChem CID 87921919) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is 4-butyl-1-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-fluoropyrrolidine-2-carboxylic acid
PubChem CID87921919
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name4-butyl-1-fluoropyrrolidine-2-carboxylic acid
SMILESCCCCC1CC(C(=O)O)N(F)C1
InChIInChI=1S/C9H16FNO2/c1-2-3-4-7-5-8(9(12)13)11(10)6-7/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyLMYCXSAUYBCWRM-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 4-butyl-1-fluoropyrrolidine-2-carboxylic acid (CID 87921919) is 4-butyl-1-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-butyl-1-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-butyl-1-fluoropyrrolidine-2-carboxylic acid is CCCCC1CC(C(=O)O)N(F)C1.
What is the InChIKey of 4-butyl-1-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is LMYCXSAUYBCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-2-3-4-7-5-8(9(12)13)11(10)6-7/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-butyl-1-fluoropyrrolidine-2-carboxylic acid?
4-butyl-1-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 189.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87921919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).