1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

C17H19NO2S — CID 3986635

IUPAC1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccsc2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(14-7-9-21-11-14)18-8-3-6-15(18)17(19)20/h2,4-5,7,9-11,15-16H,3,6,8H2,1H3,(H,19,20)
InChIKeyYHVYPVNFXDCLRM-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.69
Rot. Bonds4

About 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3986635) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3986635
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccsc2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(14-7-9-21-11-14)18-8-3-6-15(18)17(19)20/h2,4-5,7,9-11,15-16H,3,6,8H2,1H3,(H,19,20)
InChIKeyYHVYPVNFXDCLRM-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[isoquinolin-6-yl-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4540574
1-[pyridin-2-yl(thiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5033531
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4587706

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3986635) is 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is Cc1cccc(C(c2ccsc2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YHVYPVNFXDCLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(14-7-9-21-11-14)18-8-3-6-15(18)17(19)20/h2,4-5,7,9-11,15-16H,3,6,8H2,1H3,(H,19,20).
What are the key properties of 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3986635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).