1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H17ClFNO2 — CID 63148346

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-11(16)7-12(10)15/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyLHTCFIOFMIXFLW-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.17
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148346) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148346
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-11(16)7-12(10)15/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyLHTCFIOFMIXFLW-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63148346) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is LHTCFIOFMIXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-11(16)7-12(10)15/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).