1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H22N2O4S — CID 122015232

IUPAC1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1OCCc2sccc21
InChIInChI=1S/C16H22N2O4S/c1-10(13-11-4-8-23-12(11)3-7-22-13)17-15(21)18-6-5-16(2,9-18)14(19)20/h4,8,10,13H,3,5-7,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRWPHQRVGASDMRT-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.26
Rot. Bonds3

About 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122015232) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122015232
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1OCCc2sccc21
InChIInChI=1S/C16H22N2O4S/c1-10(13-11-4-8-23-12(11)3-7-22-13)17-15(21)18-6-5-16(2,9-18)14(19)20/h4,8,10,13H,3,5-7,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRWPHQRVGASDMRT-UHFFFAOYSA-N
XLogP2.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695421
3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
CID 122015221
1-(1-cyclohexylethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147981
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145468
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147875
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058
3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256100

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122015232) is 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C)(C(=O)O)C1)C1OCCc2sccc21.
What is the InChIKey of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RWPHQRVGASDMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(13-11-4-8-23-12(11)3-7-22-13)17-15(21)18-6-5-16(2,9-18)14(19)20/h4,8,10,13H,3,5-7,9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).