1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

C25H27NO5S — CID 3957689

IUPAC1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H27NO5S/c1-29-21-13-19(14-22(30-2)24(21)31-15-17-7-4-3-5-8-17)23(18-10-12-32-16-18)26-11-6-9-20(26)25(27)28/h3-5,7-8,10,12-14,16,20,23H,6,9,11,15H2,1-2H3,(H,27,28)
InChIKeyJAKUPLWWFNPKHM-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.98
Rot. Bonds9

About 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3957689) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3957689
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H27NO5S/c1-29-21-13-19(14-22(30-2)24(21)31-15-17-7-4-3-5-8-17)23(18-10-12-32-16-18)26-11-6-9-20(26)25(27)28/h3-5,7-8,10,12-14,16,20,23H,6,9,11,15H2,1-2H3,(H,27,28)
InChIKeyJAKUPLWWFNPKHM-UHFFFAOYSA-N
XLogP4.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3957689) is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2ccsc2)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JAKUPLWWFNPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-29-21-13-19(14-22(30-2)24(21)31-15-17-7-4-3-5-8-17)23(18-10-12-32-16-18)26-11-6-9-20(26)25(27)28/h3-5,7-8,10,12-14,16,20,23H,6,9,11,15H2,1-2H3,(H,27,28).
What are the key properties of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3957689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).