1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C13H15ClFNO2 — CID 81155927

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C13H15ClFNO2/c1-8-5-16(7-10(8)13(17)18)6-9-2-3-12(15)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18)
InChIKeyXDCNQYPPEWBJOA-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.63
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 81155927) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID81155927
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C13H15ClFNO2/c1-8-5-16(7-10(8)13(17)18)6-9-2-3-12(15)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18)
InChIKeyXDCNQYPPEWBJOA-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 81155927) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(Cc2ccc(F)c(Cl)c2)CC1C(=O)O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XDCNQYPPEWBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-8-5-16(7-10(8)13(17)18)6-9-2-3-12(15)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81155927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).