1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

C18H22N2O2S — CID 5091825

IUPAC1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2cccs2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C18H22N2O2S/c1-19(2)14-9-7-13(8-10-14)17(16-6-4-12-23-16)20-11-3-5-15(20)18(21)22/h4,6-10,12,15,17H,3,5,11H2,1-2H3,(H,21,22)
InChIKeyKEHXAXXENMFSKH-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.45
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 5091825) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID5091825
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2cccs2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C18H22N2O2S/c1-19(2)14-9-7-13(8-10-14)17(16-6-4-12-23-16)20-11-3-5-15(20)18(21)22/h4,6-10,12,15,17H,3,5,11H2,1-2H3,(H,21,22)
InChIKeyKEHXAXXENMFSKH-UHFFFAOYSA-N
XLogP3.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[1-[4-(dimethylamino)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 65056078
1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3945278
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-(1-thiophen-2-ylpropyl)pyrrolidine-2-carboxylic acid
CID 4038004
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 5091825) is 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is CN(C)c1ccc(C(c2cccs2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KEHXAXXENMFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-19(2)14-9-7-13(8-10-14)17(16-6-4-12-23-16)20-11-3-5-15(20)18(21)22/h4,6-10,12,15,17H,3,5,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5091825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).