1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

C16H18N2O2S — CID 4587706

IUPAC1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnccc1C(c1ccsc1)N1CCCC1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-11-9-17-6-4-13(11)15(12-5-8-21-10-12)18-7-2-3-14(18)16(19)20/h4-6,8-10,14-15H,2-3,7H2,1H3,(H,19,20)
InChIKeyLNIIFDCSIBRASC-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.09
Rot. Bonds4

About 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4587706) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4587706
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnccc1C(c1ccsc1)N1CCCC1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-11-9-17-6-4-13(11)15(12-5-8-21-10-12)18-7-2-3-14(18)16(19)20/h4-6,8-10,14-15H,2-3,7H2,1H3,(H,19,20)
InChIKeyLNIIFDCSIBRASC-UHFFFAOYSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042506
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(2,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042077
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[pyridin-2-yl(thiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5033531
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647
1-[1-(3-methyl-4-pyridinyl)pentyl]piperidine-2-carboxylic acid
CID 4637920
1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(5-chlorothiophen-2-yl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 5179677

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4587706) is 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is Cc1cnccc1C(c1ccsc1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LNIIFDCSIBRASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-9-17-6-4-13(11)15(12-5-8-21-10-12)18-7-2-3-14(18)16(19)20/h4-6,8-10,14-15H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4587706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).