3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C14H20N2O3S — CID 102782082

IUPAC3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC(C)C2C(=O)O)s1
InChIInChI=1S/C14H20N2O3S/c1-8-6-7-16(12(8)13(17)18)14(19)15-10(3)11-5-4-9(2)20-11/h4-5,8,10,12H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZOIYETVJQZBZKO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.62
Rot. Bonds3

About 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102782082) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102782082
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC(C)C2C(=O)O)s1
InChIInChI=1S/C14H20N2O3S/c1-8-6-7-16(12(8)13(17)18)14(19)15-10(3)11-5-4-9(2)20-11/h4-5,8,10,12H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZOIYETVJQZBZKO-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744116
(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81126163
3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782763
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-1-carboxamide
CID 113226653
cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092124
3-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033016
3-methyl-1-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071464
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-ethyl-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781307
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095422
3-methyl-1-(1-piperidin-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782109

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 102782082) is 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(C)NC(=O)N2CCC(C)C2C(=O)O)s1.
What is the InChIKey of 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZOIYETVJQZBZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8-6-7-16(12(8)13(17)18)14(19)15-10(3)11-5-4-9(2)20-11/h4-5,8,10,12H,6-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).