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

C13H14ClFN2O3 — CID 63030998

IUPAC1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O3/c14-9-1-2-11(10(15)5-9)16-12(18)7-17-4-3-8(6-17)13(19)20/h1-2,5,8H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyRATLMMLKUDMOQV-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.82
Rot. Bonds4

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

1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030998) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID63030998
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O3/c14-9-1-2-11(10(15)5-9)16-12(18)7-17-4-3-8(6-17)13(19)20/h1-2,5,8H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyRATLMMLKUDMOQV-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
2-[2-(aminomethyl)morpholin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 114394862
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583329
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
1-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-N-methylpiperidine-4-carboxamide
CID 24589415
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351274
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905062
1-[2-(2-acetylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031856
(3S)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9305453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 63030998) is 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RATLMMLKUDMOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-9-1-2-11(10(15)5-9)16-12(18)7-17-4-3-8(6-17)13(19)20/h1-2,5,8H,3-4,6-7H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).