4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 62057072

IUPAC4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCc2ccc(C)s2)C1
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-10(20-8)6-14-13(18)15-7-9(19-2)5-11(15)12(16)17/h3-4,9,11H,5-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVQZVVWRGXRHSRP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.44
Rot. Bonds4

About 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62057072) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID62057072
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCc2ccc(C)s2)C1
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-10(20-8)6-14-13(18)15-7-9(19-2)5-11(15)12(16)17/h3-4,9,11H,5-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVQZVVWRGXRHSRP-UHFFFAOYSA-N
XLogP1.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 62057072) is 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCc2ccc(C)s2)C1.
What is the InChIKey of 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VQZVVWRGXRHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-3-4-10(20-8)6-14-13(18)15-7-9(19-2)5-11(15)12(16)17/h3-4,9,11H,5-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62057072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).