1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C17H20N2O2S — CID 4274900

IUPAC1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2ncccc2C)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H20N2O2S/c1-11-9-14(22-10-11)16(15-12(2)5-3-7-18-15)19-8-4-6-13(19)17(20)21/h3,5,7,9-10,13,16H,4,6,8H2,1-2H3,(H,20,21)
InChIKeyDFRIMFSFQPXJQR-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.40
Rot. Bonds4

About 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4274900) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4274900
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2ncccc2C)N2CCCC2C(=O)O)c1
InChIInChI=1S/C17H20N2O2S/c1-11-9-14(22-10-11)16(15-12(2)5-3-7-18-15)19-8-4-6-13(19)17(20)21/h3,5,7,9-10,13,16H,4,6,8H2,1-2H3,(H,20,21)
InChIKeyDFRIMFSFQPXJQR-UHFFFAOYSA-N
XLogP3.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 5222322
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100
1-[(3-methyl-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 4599942
1-[(4-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4543661
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3568468
1-[(3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3595943
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4694200
1-[(2-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 5125172
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5039262
1-[1-(3-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 3565733

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 4274900) is 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1csc(C(c2ncccc2C)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DFRIMFSFQPXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-9-14(22-10-11)16(15-12(2)5-3-7-18-15)19-8-4-6-13(19)17(20)21/h3,5,7,9-10,13,16H,4,6,8H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).