1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid

C13H22FNO3 — CID 67405824

IUPAC1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(OC(F)N1CCCC1)C(=O)O
InChIInChI=1S/C13H22FNO3/c1-10-6-2-3-7-13(10,11(16)17)18-12(14)15-8-4-5-9-15/h10,12H,2-9H2,1H3,(H,16,17)
InChIKeySGJNVGWYUIJMOT-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.39
Rot. Bonds4

About 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid

1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 67405824) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid
PubChem CID67405824
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Name1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(OC(F)N1CCCC1)C(=O)O
InChIInChI=1S/C13H22FNO3/c1-10-6-2-3-7-13(10,11(16)17)18-12(14)15-8-4-5-9-15/h10,12H,2-9H2,1H3,(H,16,17)
InChIKeySGJNVGWYUIJMOT-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid (CID 67405824) is 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(OC(F)N1CCCC1)C(=O)O.
What is the InChIKey of 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is SGJNVGWYUIJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-10-6-2-3-7-13(10,11(16)17)18-12(14)15-8-4-5-9-15/h10,12H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid?
1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 259.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(pyrrolidin-1-yl)methoxy]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67405824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).