4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid

C13H20N2O3 — CID 170255955

IUPAC4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)O)c1CCC(C)(C)N
InChIInChI=1S/C13H20N2O3/c1-7-10(8(2)16)9(5-6-13(3,4)14)11(15-7)12(17)18/h15H,5-6,14H2,1-4H3,(H,17,18)
InChIKeyRTJQFEDWYAQCPW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds5

About 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid

4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 170255955) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID170255955
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)O)c1CCC(C)(C)N
InChIInChI=1S/C13H20N2O3/c1-7-10(8(2)16)9(5-6-13(3,4)14)11(15-7)12(17)18/h15H,5-6,14H2,1-4H3,(H,17,18)
InChIKeyRTJQFEDWYAQCPW-UHFFFAOYSA-N
XLogP1.89
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 170255955) is 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid is CC(=O)c1c(C)[nH]c(C(=O)O)c1CCC(C)(C)N.
What is the InChIKey of 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RTJQFEDWYAQCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-10(8(2)16)9(5-6-13(3,4)14)11(15-7)12(17)18/h15H,5-6,14H2,1-4H3,(H,17,18).
What are the key properties of 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 170255955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).