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

C13H15ClFNO2 — CID 102785590

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2c(F)cccc2Cl)C1C(=O)O
InChIInChI=1S/C13H15ClFNO2/c1-8-5-6-16(12(8)13(17)18)7-9-10(14)3-2-4-11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18)
InChIKeyYYIDSOQNIPASRJ-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.77
Rot. Bonds3

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

1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785590) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785590
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2c(F)cccc2Cl)C1C(=O)O
InChIInChI=1S/C13H15ClFNO2/c1-8-5-6-16(12(8)13(17)18)7-9-10(14)3-2-4-11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18)
InChIKeyYYIDSOQNIPASRJ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787029
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95354140
2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 6734114
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[2-(2,3-dichloroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785249
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785590) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2c(F)cccc2Cl)C1C(=O)O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YYIDSOQNIPASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-8-5-6-16(12(8)13(17)18)7-9-10(14)3-2-4-11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.77, 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-2-carboxylic acid is sourced from PubChem (CID 102785590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).