1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

C18H21NO4S — CID 4648766

IUPAC1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cccs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-22-12-7-8-15(23-2)13(11-12)17(16-6-4-10-24-16)19-9-3-5-14(19)18(20)21/h4,6-8,10-11,14,17H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyOCIWELMOYWWZSP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.40
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4648766) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4648766
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cccs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-22-12-7-8-15(23-2)13(11-12)17(16-6-4-10-24-16)19-9-3-5-14(19)18(20)21/h4,6-8,10-11,14,17H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyOCIWELMOYWWZSP-UHFFFAOYSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5039262
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209340

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4648766) is 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is COc1ccc(OC)c(C(c2cccs2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OCIWELMOYWWZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-22-12-7-8-15(23-2)13(11-12)17(16-6-4-10-24-16)19-9-3-5-14(19)18(20)21/h4,6-8,10-11,14,17H,3,5,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4648766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).