1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

C25H27NO4S — CID 4274767

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccs2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-2-29-22-16-19(12-13-21(22)30-17-18-8-4-3-5-9-18)24(23-11-7-15-31-23)26-14-6-10-20(26)25(27)28/h3-5,7-9,11-13,15-16,20,24H,2,6,10,14,17H2,1H3,(H,27,28)
InChIKeyXZQILTZNLSULFO-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.36
Rot. Bonds9

About 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4274767) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4274767
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccs2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-2-29-22-16-19(12-13-21(22)30-17-18-8-4-3-5-9-18)24(23-11-7-15-31-23)26-14-6-10-20(26)25(27)28/h3-5,7-9,11-13,15-16,20,24H,2,6,10,14,17H2,1H3,(H,27,28)
InChIKeyXZQILTZNLSULFO-UHFFFAOYSA-N
XLogP5.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209340
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3570233
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
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-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4274767) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is CCOc1cc(C(c2cccs2)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XZQILTZNLSULFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-2-29-22-16-19(12-13-21(22)30-17-18-8-4-3-5-9-18)24(23-11-7-15-31-23)26-14-6-10-20(26)25(27)28/h3-5,7-9,11-13,15-16,20,24H,2,6,10,14,17H2,1H3,(H,27,28).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).