1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H15BrN2O4 — CID 114351769

IUPAC1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(CN1CC(O)CC1C(=O)O)Nc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-8-2-1-3-9(4-8)15-12(18)7-16-6-10(17)5-11(16)13(19)20/h1-4,10-11,17H,5-7H2,(H,15,18)(H,19,20)
InChIKeyPSQUWXOXYHWVEU-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.91
Rot. Bonds4

About 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351769) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351769
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(CN1CC(O)CC1C(=O)O)Nc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-8-2-1-3-9(4-8)15-12(18)7-16-6-10(17)5-11(16)13(19)20/h1-4,10-11,17H,5-7H2,(H,15,18)(H,19,20)
InChIKeyPSQUWXOXYHWVEU-UHFFFAOYSA-N
XLogP0.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971697
1-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351280
2-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-N-(3-bromophenyl)acetamide
CID 115486110
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351274
N-(3-bromophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684623
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 66052808
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
N-(3-bromophenyl)-2-[(4-hydroxycyclohexyl)methylamino]acetamide
CID 106133334
N-(3-bromophenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681799
N-(3-bromophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2124819
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 2574328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351769) is 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(CN1CC(O)CC1C(=O)O)Nc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PSQUWXOXYHWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-8-2-1-3-9(4-8)15-12(18)7-16-6-10(17)5-11(16)13(19)20/h1-4,10-11,17H,5-7H2,(H,15,18)(H,19,20).
What are the key properties of 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).