1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C19H23NO4S — CID 5039262

IUPAC1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cc(C)cs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C19H23NO4S/c1-12-9-17(25-11-12)18(20-8-4-5-15(20)19(21)22)14-10-13(23-2)6-7-16(14)24-3/h6-7,9-11,15,18H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyMUHPFWXCSZLOSZ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.71
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5039262) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5039262
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cc(C)cs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C19H23NO4S/c1-12-9-17(25-11-12)18(20-8-4-5-15(20)19(21)22)14-10-13(23-2)6-7-16(14)24-3/h6-7,9-11,15,18H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyMUHPFWXCSZLOSZ-UHFFFAOYSA-N
XLogP3.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041277
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4694200
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
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-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 5039262) is 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(OC)c(C(c2cc(C)cs2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MUHPFWXCSZLOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-9-17(25-11-12)18(20-8-4-5-15(20)19(21)22)14-10-13(23-2)6-7-16(14)24-3/h6-7,9-11,15,18H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 3.71, 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)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).