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

C17H19NO3S — CID 4994063

IUPAC1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H19NO3S/c1-21-13-6-2-5-12(11-13)16(15-8-4-10-22-15)18-9-3-7-14(18)17(19)20/h2,4-6,8,10-11,14,16H,3,7,9H2,1H3,(H,19,20)
InChIKeyPHKAFUPEVGXYOY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.40
Rot. Bonds5

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

1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4994063) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4994063
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccs2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H19NO3S/c1-21-13-6-2-5-12(11-13)16(15-8-4-10-22-15)18-9-3-7-14(18)17(19)20/h2,4-6,8,10-11,14,16H,3,7,9H2,1H3,(H,19,20)
InChIKeyPHKAFUPEVGXYOY-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3595943
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5091825
1-[(3-methoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3934336

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4994063) is 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(c2cccs2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PHKAFUPEVGXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-13-6-2-5-12(11-13)16(15-8-4-10-22-15)18-9-3-7-14(18)17(19)20/h2,4-6,8,10-11,14,16H,3,7,9H2,1H3,(H,19,20).
What are the key properties of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).