4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid

C16H25NO5S — CID 8834922

IUPAC4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc([C@@H]2CCCN2CCCCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C16H25NO5S/c1-21-13-7-8-14(16(12-13)22-2)15-6-5-10-17(15)9-3-4-11-23(18,19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyTYDCNFOQDAQHBD-HNNXBMFYSA-N
MW343.45 g/mol
LogP2.51
Rot. Bonds8

About 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid

4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid (PubChem CID 8834922) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
PubChem CID8834922
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc([C@@H]2CCCN2CCCCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C16H25NO5S/c1-21-13-7-8-14(16(12-13)22-2)15-6-5-10-17(15)9-3-4-11-23(18,19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyTYDCNFOQDAQHBD-HNNXBMFYSA-N
XLogP2.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
N-(2,6-dichlorophenyl)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 30101864
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone
CID 26546462
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
N-[3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94795561
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid (CID 8834922) is 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid is COc1ccc([C@@H]2CCCN2CCCCS(=O)(=O)O)c(OC)c1.
What is the InChIKey of 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid?
The InChIKey is TYDCNFOQDAQHBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-21-13-7-8-14(16(12-13)22-2)15-6-5-10-17(15)9-3-4-11-23(18,19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid?
4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid has a molecular weight of 343.45 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 8834922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).