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

C13H14ClFN2O4 — CID 114351274

IUPAC1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(CN1CC(O)CC1C(=O)O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O4/c14-7-1-2-10(9(15)3-7)16-12(19)6-17-5-8(18)4-11(17)13(20)21/h1-3,8,11,18H,4-6H2,(H,16,19)(H,20,21)
InChIKeyGQKTUMBIAWRDJL-UHFFFAOYSA-N
MW316.72 g/mol
LogP0.94
Rot. Bonds4

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

1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351274) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351274
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(CN1CC(O)CC1C(=O)O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O4/c14-7-1-2-10(9(15)3-7)16-12(19)6-17-5-8(18)4-11(17)13(20)21/h1-3,8,11,18H,4-6H2,(H,16,19)(H,20,21)
InChIKeyGQKTUMBIAWRDJL-UHFFFAOYSA-N
XLogP0.94
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351786
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030998
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583329
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 7774560
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379
2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 137338814
N-(4-chloro-2-fluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 62466914
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351274) is 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(CN1CC(O)CC1C(=O)O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GQKTUMBIAWRDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-7-1-2-10(9(15)3-7)16-12(19)6-17-5-8(18)4-11(17)13(20)21/h1-3,8,11,18H,4-6H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).