[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate

C13H20N2O3 — CID 55449158

IUPAC[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(C)n1C
InChIInChI=1S/C13H20N2O3/c1-4-5-8-14-12(16)9-18-13(17)11-7-6-10(2)15(11)3/h6-7H,4-5,8-9H2,1-3H3,(H,14,16)
InChIKeyQCQFJSYRUMFPAI-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.41
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate

[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate (PubChem CID 55449158) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
PubChem CID55449158
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(C)n1C
InChIInChI=1S/C13H20N2O3/c1-4-5-8-14-12(16)9-18-13(17)11-7-6-10(2)15(11)3/h6-7H,4-5,8-9H2,1-3H3,(H,14,16)
InChIKeyQCQFJSYRUMFPAI-UHFFFAOYSA-N
XLogP1.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866405
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449303
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61485933
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
CID 55491371
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate (CID 55449158) is [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate is CCCCNC(=O)COC(=O)c1ccc(C)n1C.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is QCQFJSYRUMFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-8-14-12(16)9-18-13(17)11-7-6-10(2)15(11)3/h6-7H,4-5,8-9H2,1-3H3,(H,14,16).
What are the key properties of [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 55449158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).