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

C16H23NO4 — CID 65063096

IUPAC1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CC(C)C(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-10-8-17(9-14(10)16(18)19)11(2)13-6-5-12(20-3)7-15(13)21-4/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,19)
InChIKeySZRBROHXPFKVRQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.42
Rot. Bonds5

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

1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063096) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65063096
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)N2CC(C)C(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-10-8-17(9-14(10)16(18)19)11(2)13-6-5-12(20-3)7-15(13)21-4/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,19)
InChIKeySZRBROHXPFKVRQ-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207
(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120648
2-chloro-1-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2051192
2-chloro-1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757465
5-methoxy-2-[1-(3,4,5-trimethylpiperazin-1-yl)ethyl]phenol
CID 114541116
1-[1-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethylpiperazine
CID 63863139
(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086418
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
(4aS,7aS)-6-[1-(2,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678758
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063566

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 65063096) is 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(C(C)N2CC(C)C(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SZRBROHXPFKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-8-17(9-14(10)16(18)19)11(2)13-6-5-12(20-3)7-15(13)21-4/h5-7,10-11,14H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.42, 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]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).