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

C14H17ClFNO2 — CID 65064171

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)c(Cl)c1)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H17ClFNO2/c1-9(10-3-4-12(16)11(15)7-10)17-6-5-14(2,8-17)13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyXJKZQBUYCQOGGD-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.34
Rot. Bonds3

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

1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064171) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064171
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)c(Cl)c1)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H17ClFNO2/c1-9(10-3-4-12(16)11(15)7-10)17-6-5-14(2,8-17)13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyXJKZQBUYCQOGGD-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066796
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
3-amino-1-[1-(3,4-dichlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 107321211
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064411
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064258
1-[1-(3,4-dichlorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068465
1-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 83129243

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064171) is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CC(c1ccc(F)c(Cl)c1)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XJKZQBUYCQOGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-9(10-3-4-12(16)11(15)7-10)17-6-5-14(2,8-17)13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).