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

C15H21NO4 — CID 65066170

IUPAC1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-10(16-7-6-11(9-16)15(17)18)13-5-4-12(19-2)8-14(13)20-3/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyYLKLZYXDZMILAK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.17
Rot. Bonds5

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

1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65066170) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65066170
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-10(16-7-6-11(9-16)15(17)18)13-5-4-12(19-2)8-14(13)20-3/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyYLKLZYXDZMILAK-UHFFFAOYSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063096
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124824548
1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890949
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65066170) is 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc(C(C)N2CCC(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YLKLZYXDZMILAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(16-7-6-11(9-16)15(17)18)13-5-4-12(19-2)8-14(13)20-3/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65066170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).