1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

C15H24N2O3 — CID 53096012

IUPAC1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCCC(C)C
InChIInChI=1S/C15H24N2O3/c1-5-17-9-11(4)14(15(19)20)12(17)8-13(18)16-7-6-10(2)3/h9-10H,5-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyHZQZZOOKGYYVCF-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.22
Rot. Bonds7

About 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 53096012) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID53096012
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCCC(C)C
InChIInChI=1S/C15H24N2O3/c1-5-17-9-11(4)14(15(19)20)12(17)8-13(18)16-7-6-10(2)3/h9-10H,5-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyHZQZZOOKGYYVCF-UHFFFAOYSA-N
XLogP2.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (CID 53096012) is 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)NCCC(C)C.
What is the InChIKey of 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is HZQZZOOKGYYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-17-9-11(4)14(15(19)20)12(17)8-13(18)16-7-6-10(2)3/h9-10H,5-8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-2-[2-(3-methylbutylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 53096012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).