1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

C13H19NO2S — CID 102784714

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CN2CCC(C)C2C(=O)O)s1
InChIInChI=1S/C13H19NO2S/c1-3-10-4-5-11(17-10)8-14-7-6-9(2)12(14)13(15)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyNUXMUGOEJJKUFE-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.61
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102784714) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102784714
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CN2CCC(C)C2C(=O)O)s1
InChIInChI=1S/C13H19NO2S/c1-3-10-4-5-11(17-10)8-14-7-6-9(2)12(14)13(15)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyNUXMUGOEJJKUFE-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785952
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
3-methyl-1-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102786635
1-[[2-(methoxymethyl)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786893
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784529

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102784714) is 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CCc1ccc(CN2CCC(C)C2C(=O)O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NUXMUGOEJJKUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-10-4-5-11(17-10)8-14-7-6-9(2)12(14)13(15)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).