4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 61189499

IUPAC4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCc2cccs2)C1
InChIInChI=1S/C13H18N2O4S/c1-19-9-7-11(12(16)17)15(8-9)13(18)14-5-4-10-3-2-6-20-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyBBALSQUYDCVJHN-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.17
Rot. Bonds5

About 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61189499) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID61189499
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCc2cccs2)C1
InChIInChI=1S/C13H18N2O4S/c1-19-9-7-11(12(16)17)15(8-9)13(18)14-5-4-10-3-2-6-20-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyBBALSQUYDCVJHN-UHFFFAOYSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(carbamoylamino)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 83113219
4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62057072
1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 65231065
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64530789
4-methoxy-1-(1,2-oxazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106421059
4-methoxy-1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192351
tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidine-1-carboxylate
CID 90091393
4-[(3S)-3-methoxypyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide
CID 99874398
1-(cyclobutylmethylcarbamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61197043
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 120534347
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 61189499) is 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCCc2cccs2)C1.
What is the InChIKey of 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BBALSQUYDCVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-9-7-11(12(16)17)15(8-9)13(18)14-5-4-10-3-2-6-20-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61189499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).