3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

C13H14ClFN2O3 — CID 107322940

IUPAC3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c14-9-2-1-3-10(15)8(9)6-11(18)17-5-4-13(16,7-17)12(19)20/h1-3H,4-7,16H2,(H,19,20)
InChIKeyFPSPRGLUQDGDPI-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.04
Rot. Bonds3

About 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 107322940) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID107322940
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c14-9-2-1-3-10(15)8(9)6-11(18)17-5-4-13(16,7-17)12(19)20/h1-3H,4-7,16H2,(H,19,20)
InChIKeyFPSPRGLUQDGDPI-UHFFFAOYSA-N
XLogP1.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
3-amino-1-[2-(2-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323165
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 70726740

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 107322940) is 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FPSPRGLUQDGDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-9-2-1-3-10(15)8(9)6-11(18)17-5-4-13(16,7-17)12(19)20/h1-3H,4-7,16H2,(H,19,20).
What are the key properties of 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107322940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).