butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate

C14H21NO3 — CID 79109453

IUPACbutyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H21NO3/c1-4-5-8-18-13(16)10-15-7-6-12(9-15)14(17)11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyAQNAPPRKPLKVGZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.67
Rot. Bonds7

About butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate

butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate (PubChem CID 79109453) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
PubChem CID79109453
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebutyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H21NO3/c1-4-5-8-18-13(16)10-15-7-6-12(9-15)14(17)11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyAQNAPPRKPLKVGZ-UHFFFAOYSA-N
XLogP2.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
CID 79099646
butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105259
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
CID 79108641
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108153
ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
CID 79110034
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 3-amino-4-phenylbutanoate
CID 147090513

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate?
The IUPAC name of butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate (CID 79109453) is butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate is CCCCOC(=O)Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate?
The InChIKey is AQNAPPRKPLKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-8-18-13(16)10-15-7-6-12(9-15)14(17)11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate?
butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate is sourced from PubChem (CID 79109453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).