1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C17H24N2O5 — CID 119909301

IUPAC1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CCNC(=O)CN2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H24N2O5/c1-23-14-6-5-12(10-15(14)24-2)7-8-18-16(20)11-19-9-3-4-13(19)17(21)22/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyITOKDPIAVNKFNI-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.91
Rot. Bonds8

About 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119909301) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119909301
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CCNC(=O)CN2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H24N2O5/c1-23-14-6-5-12(10-15(14)24-2)7-8-18-16(20)11-19-9-3-4-13(19)17(21)22/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyITOKDPIAVNKFNI-UHFFFAOYSA-N
XLogP0.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682
2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
(2S)-1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910385
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid
CID 70040939
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119910886
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119909301) is 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is COc1ccc(CCNC(=O)CN2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ITOKDPIAVNKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-23-14-6-5-12(10-15(14)24-2)7-8-18-16(20)11-19-9-3-4-13(19)17(21)22/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).