1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C14H18FNO2 — CID 79382615

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)C2C)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-7-11(3-4-13(9)15)8-16-6-5-12(10(16)2)14(17)18/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyNMSKTJNRWVOSPR-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.43
Rot. Bonds3

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79382615) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79382615
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)C2C)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-7-11(3-4-13(9)15)8-16-6-5-12(10(16)2)14(17)18/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyNMSKTJNRWVOSPR-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79382615) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is Cc1cc(CN2CCC(C(=O)O)C2C)ccc1F.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NMSKTJNRWVOSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-7-11(3-4-13(9)15)8-16-6-5-12(10(16)2)14(17)18/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79382615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).