4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid

C13H19N3O5 — CID 102159652

IUPAC4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CN(C)c1cc(C(=O)O)[nH]c1C(=O)NC(C)C
InChIInChI=1S/C13H19N3O5/c1-7(2)14-12(18)11-9(5-8(15-11)13(19)20)16(3)6-10(17)21-4/h5,7,15H,6H2,1-4H3,(H,14,18)(H,19,20)
InChIKeyVKWIERFNSPBPEL-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.46
Rot. Bonds6

About 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid

4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 102159652) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID102159652
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CN(C)c1cc(C(=O)O)[nH]c1C(=O)NC(C)C
InChIInChI=1S/C13H19N3O5/c1-7(2)14-12(18)11-9(5-8(15-11)13(19)20)16(3)6-10(17)21-4/h5,7,15H,6H2,1-4H3,(H,14,18)(H,19,20)
InChIKeyVKWIERFNSPBPEL-UHFFFAOYSA-N
XLogP0.46
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid (CID 102159652) is 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid is COC(=O)CN(C)c1cc(C(=O)O)[nH]c1C(=O)NC(C)C.
What is the InChIKey of 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is VKWIERFNSPBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7(2)14-12(18)11-9(5-8(15-11)13(19)20)16(3)6-10(17)21-4/h5,7,15H,6H2,1-4H3,(H,14,18)(H,19,20).
What are the key properties of 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 102159652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).