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

C13H22N2O2 — CID 79110034

IUPACethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
SMILESCCCC(NC)c1ccn(CC(=O)OCC)c1
InChIInChI=1S/C13H22N2O2/c1-4-6-12(14-3)11-7-8-15(9-11)10-13(16)17-5-2/h7-9,12,14H,4-6,10H2,1-3H3
InChIKeyWJDKBZCYIQLLSR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds7

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

ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate (PubChem CID 79110034) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
PubChem CID79110034
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
SMILESCCCC(NC)c1ccn(CC(=O)OCC)c1
InChIInChI=1S/C13H22N2O2/c1-4-6-12(14-3)11-7-8-15(9-11)10-13(16)17-5-2/h7-9,12,14H,4-6,10H2,1-3H3
InChIKeyWJDKBZCYIQLLSR-UHFFFAOYSA-N
XLogP2.11
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105168
2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-pentan-2-ylacetamide
CID 79109116
methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
CID 79621887
N-ethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanamide
CID 79109894
2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide
CID 79108233
1-[1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109268
ethyl 2-(3-aminopyrrol-1-yl)acetate
CID 133063255
butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105259
ethyl 2-(3-propanoylpyrrol-1-yl)acetate
CID 79098187
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
N-methyl-1-[1-(2-phenoxyethyl)pyrrol-3-yl]butan-1-amine
CID 79109107
2-[3-(1-aminobutyl)pyrrol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 79110021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate (CID 79110034) is ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate is CCCC(NC)c1ccn(CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate?
The InChIKey is WJDKBZCYIQLLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-6-12(14-3)11-7-8-15(9-11)10-13(16)17-5-2/h7-9,12,14H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate?
ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 79110034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).