methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate

C14H22N2O4 — CID 5459648

IUPACmethyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(C)=O
InChIInChI=1S/C14H22N2O4/c1-10(2)8-14(6-5-7-16(14)11(3)17)13(19)15-9-12(18)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyNXLUADLSFCSQBK-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.48
Rot. Bonds5

About methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate

methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate (PubChem CID 5459648) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate
PubChem CID5459648
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(C)=O
InChIInChI=1S/C14H22N2O4/c1-10(2)8-14(6-5-7-16(14)11(3)17)13(19)15-9-12(18)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyNXLUADLSFCSQBK-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate (CID 5459648) is methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate is COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(C)=O.
What is the InChIKey of methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate?
The InChIKey is NXLUADLSFCSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(2)8-14(6-5-7-16(14)11(3)17)13(19)15-9-12(18)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19).
What are the key properties of methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate?
methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate has a molecular weight of 282.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate is sourced from PubChem (CID 5459648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).