3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid

C13H16FNO2 — CID 122029468

IUPAC3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(F)CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H16FNO2/c1-13(14)5-6-15(9-13)8-10-3-2-4-11(7-10)12(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyYNQHPMITBSDKBK-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.32
Rot. Bonds3

About 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid

3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 122029468) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID122029468
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1(F)CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H16FNO2/c1-13(14)5-6-15(9-13)8-10-3-2-4-11(7-10)12(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyYNQHPMITBSDKBK-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid (CID 122029468) is 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid is CC1(F)CCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is YNQHPMITBSDKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(14)5-6-15(9-13)8-10-3-2-4-11(7-10)12(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid?
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122029468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).