3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C15H21N3O3 — CID 107324469

IUPAC3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H21N3O3/c1-10-3-4-12(11(2)7-10)17-13(19)8-18-6-5-15(16,9-18)14(20)21/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAKLXXYFYMDKYSS-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.73
Rot. Bonds4

About 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324469) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324469
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H21N3O3/c1-10-3-4-12(11(2)7-10)17-13(19)8-18-6-5-15(16,9-18)14(20)21/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAKLXXYFYMDKYSS-UHFFFAOYSA-N
XLogP0.73
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324973
3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107325039
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
3-amino-1-[2-(3-ethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324880
N-(4-chloro-2-methylphenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728446
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 103576767
N-(2,4-dimethylphenyl)-2-(4-formylpiperidin-1-yl)acetamide
CID 62655914
N-(2,4-dimethylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79833810
3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
3-amino-1-(2-benzamido-2-oxoethyl)pyrrolidine-3-carboxylic acid
CID 107324258
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 107324469) is 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)c(C)c1.
What is the InChIKey of 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AKLXXYFYMDKYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-3-4-12(11(2)7-10)17-13(19)8-18-6-5-15(16,9-18)14(20)21/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).