5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid

C15H22N2O4 — CID 117474882

IUPAC5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N(C)C)c(OC)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C15H22N2O4/c1-17(2)12-7-13(20-3)10(6-14(12)21-4)11-5-9(8-16-11)15(18)19/h6-7,9,11,16H,5,8H2,1-4H3,(H,18,19)
InChIKeyZNUQXCAOQJNIQR-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.50
Rot. Bonds5

About 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid

5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117474882) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117474882
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N(C)C)c(OC)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C15H22N2O4/c1-17(2)12-7-13(20-3)10(6-14(12)21-4)11-5-9(8-16-11)15(18)19/h6-7,9,11,16H,5,8H2,1-4H3,(H,18,19)
InChIKeyZNUQXCAOQJNIQR-UHFFFAOYSA-N
XLogP1.50
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117053
5-(5-methoxy-2-methyl-1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117438401
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426
2,5-dimethoxy-N,N-dimethyl-4-pyrrolidin-2-ylaniline
CID 117379645
5-(5-fluoro-3-methoxy-2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117451422

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid (CID 117474882) is 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid is COc1cc(N(C)C)c(OC)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZNUQXCAOQJNIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-17(2)12-7-13(20-3)10(6-14(12)21-4)11-5-9(8-16-11)15(18)19/h6-7,9,11,16H,5,8H2,1-4H3,(H,18,19).
What are the key properties of 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid?
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117474882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).