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

C24H25NO3S — CID 3681546

IUPAC1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C24H25NO3S/c1-17-9-14-22(29-17)23(25-15-5-8-21(25)24(26)27)19-10-12-20(13-11-19)28-16-18-6-3-2-4-7-18/h2-4,6-7,9-14,21,23H,5,8,15-16H2,1H3,(H,26,27)
InChIKeyQBEIOBYZOAYBPZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.27
Rot. Bonds7

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

1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3681546) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3681546
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C24H25NO3S/c1-17-9-14-22(29-17)23(25-15-5-8-21(25)24(26)27)19-10-12-20(13-11-19)28-16-18-6-3-2-4-7-18/h2-4,6-7,9-14,21,23H,5,8,15-16H2,1H3,(H,26,27)
InChIKeyQBEIOBYZOAYBPZ-UHFFFAOYSA-N
XLogP5.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3316117
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3681546) is 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QBEIOBYZOAYBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-17-9-14-22(29-17)23(25-15-5-8-21(25)24(26)27)19-10-12-20(13-11-19)28-16-18-6-3-2-4-7-18/h2-4,6-7,9-14,21,23H,5,8,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).