1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid

C14H16ClFN2O3 — CID 102784677

IUPAC1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC(=O)Nc2ccc(F)cc2Cl)C1C(=O)O
InChIInChI=1S/C14H16ClFN2O3/c1-8-4-5-18(13(8)14(20)21)7-12(19)17-11-3-2-9(16)6-10(11)15/h2-3,6,8,13H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyZWWDYEVRDAIHCH-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102784677) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102784677
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC(=O)Nc2ccc(F)cc2Cl)C1C(=O)O
InChIInChI=1S/C14H16ClFN2O3/c1-8-4-5-18(13(8)14(20)21)7-12(19)17-11-3-2-9(16)6-10(11)15/h2-3,6,8,13H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyZWWDYEVRDAIHCH-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 103441586
1-[2-(2,3-dichloroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785249
N-(2-chloro-4-fluorophenyl)-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114681562
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785701
N-(2,4-difluorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102787690
1-[2-(4-bromoanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785737
N-(4-bromo-2-chlorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788356
N-(2-chloro-4-fluorophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62545627
N-(2-chloro-4-fluorophenyl)-2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615010
N-(2-chloro-4-fluorophenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 16566283
N-(2-chloro-4-fluorophenyl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800427
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102784677) is 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(CC(=O)Nc2ccc(F)cc2Cl)C1C(=O)O.
What is the InChIKey of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZWWDYEVRDAIHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-8-4-5-18(13(8)14(20)21)7-12(19)17-11-3-2-9(16)6-10(11)15/h2-3,6,8,13H,4-5,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).