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

C16H23NO4 — CID 79376854

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C(=O)O)C2C)cc1OC
InChIInChI=1S/C16H23NO4/c1-10(17-8-7-13(11(17)2)16(18)19)12-5-6-14(20-3)15(9-12)21-4/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19)
InChIKeySVIYIHORZZPEHN-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.56
Rot. Bonds5

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

1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79376854) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79376854
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C(=O)O)C2C)cc1OC
InChIInChI=1S/C16H23NO4/c1-10(17-8-7-13(11(17)2)16(18)19)12-5-6-14(20-3)15(9-12)21-4/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19)
InChIKeySVIYIHORZZPEHN-UHFFFAOYSA-N
XLogP2.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383647
2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 79376615
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
[1-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpiperidin-2-yl]methanamine
CID 103440659
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376828
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
2-methyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79372586
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383025
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979644
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
CID 82024193
2-methyl-1-(1-phenylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 79383005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79376854) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is COc1ccc(C(C)N2CCC(C(=O)O)C2C)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SVIYIHORZZPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(17-8-7-13(11(17)2)16(18)19)12-5-6-14(20-3)15(9-12)21-4/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79376854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).