1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C21H27NO4S — CID 4588355

IUPAC1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cs2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C21H27NO4S/c1-4-25-17-9-8-15(12-18(17)26-5-2)20(19-11-14(3)13-27-19)22-10-6-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyVMMMQTXIKFPTPC-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.49
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4588355) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4588355
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cs2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C21H27NO4S/c1-4-25-17-9-8-15(12-18(17)26-5-2)20(19-11-14(3)13-27-19)22-10-6-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyVMMMQTXIKFPTPC-UHFFFAOYSA-N
XLogP4.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041277
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5039262
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 4588355) is 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2cc(C)cs2)N2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VMMMQTXIKFPTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-25-17-9-8-15(12-18(17)26-5-2)20(19-11-14(3)13-27-19)22-10-6-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4588355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).