1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C13H15ClFNO2 — CID 55165198

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-6-16(8-13)7-9-10(14)3-2-4-11(9)15/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyPTXWPXUKQYPQIP-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.78
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55165198) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55165198
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-6-16(8-13)7-9-10(14)3-2-4-11(9)15/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyPTXWPXUKQYPQIP-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboximidamide
CID 107161957
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
1-[(2,3-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124386
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142774
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 55165198) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PTXWPXUKQYPQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-13(12(17)18)5-6-16(8-13)7-9-10(14)3-2-4-11(9)15/h2-4H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).