7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid

C20H28N2O4 — CID 119227650

IUPAC7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESCc1cccc(N2CC(C(=O)NCCCCCCC(=O)O)CC2=O)c1C
InChIInChI=1S/C20H28N2O4/c1-14-8-7-9-17(15(14)2)22-13-16(12-18(22)23)20(26)21-11-6-4-3-5-10-19(24)25/h7-9,16H,3-6,10-13H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyYGJBNPPGSPHJGG-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.81
Rot. Bonds9

About 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid

7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid (PubChem CID 119227650) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
PubChem CID119227650
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESCc1cccc(N2CC(C(=O)NCCCCCCC(=O)O)CC2=O)c1C
InChIInChI=1S/C20H28N2O4/c1-14-8-7-9-17(15(14)2)22-13-16(12-18(22)23)20(26)21-11-6-4-3-5-10-19(24)25/h7-9,16H,3-6,10-13H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyYGJBNPPGSPHJGG-UHFFFAOYSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
N-(3-aminobutyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119498292
6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 108793604
1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 46593308
1-(2,3-dimethylphenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55717401
N-[2-(3-chlorophenyl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186297
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(3R)-1-(2,3-dimethylphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 52792137
(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 97324448
N-(3-chloropropyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080703
2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218549
dimethyl-[3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl]azanium
CID 9350809

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid (CID 119227650) is 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid is Cc1cccc(N2CC(C(=O)NCCCCCCC(=O)O)CC2=O)c1C.
What is the InChIKey of 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The InChIKey is YGJBNPPGSPHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-8-7-9-17(15(14)2)22-13-16(12-18(22)23)20(26)21-11-6-4-3-5-10-19(24)25/h7-9,16H,3-6,10-13H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 119227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).