methyl 2-(2-pentylpyrrol-1-yl)acetate

C12H19NO2 — CID 71346530

IUPACmethyl 2-(2-pentylpyrrol-1-yl)acetate
SMILESCCCCCc1cccn1CC(=O)OC
InChIInChI=1S/C12H19NO2/c1-3-4-5-7-11-8-6-9-13(11)10-12(14)15-2/h6,8-9H,3-5,7,10H2,1-2H3
InChIKeyWJYULSIHXWKHHQ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-(2-pentylpyrrol-1-yl)acetate

methyl 2-(2-pentylpyrrol-1-yl)acetate (PubChem CID 71346530) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 2-(2-pentylpyrrol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-pentylpyrrol-1-yl)acetate
PubChem CID71346530
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 2-(2-pentylpyrrol-1-yl)acetate
SMILESCCCCCc1cccn1CC(=O)OC
InChIInChI=1S/C12H19NO2/c1-3-4-5-7-11-8-6-9-13(11)10-12(14)15-2/h6,8-9H,3-5,7,10H2,1-2H3
InChIKeyWJYULSIHXWKHHQ-UHFFFAOYSA-N
XLogP2.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate
CID 66402177
1-(bromomethyl)-2-hexylpyrrole
CID 175000826
1-hexyl-2-propylpyrrole
CID 171570441
1-octyl-2-propylpyrrole
CID 171570532
1-dodecyl-2-propylpyrrole
CID 171571227
1-benzyl-2-heptylpyrrole
CID 102411152
methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
CID 170989040
2-(1-nonylpyrrol-2-yl)ethanamine
CID 66405846
1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
CID 175874765
N-[(1-decylpyrrol-2-yl)methyl]ethanamine
CID 66402163
methyl 2-(2-imino-1-pyridinyl)acetate
CID 122129833
1-dodecyl-2-ethylpyrrole;hydrochloride
CID 175874799

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pentylpyrrol-1-yl)acetate?
The IUPAC name of methyl 2-(2-pentylpyrrol-1-yl)acetate (CID 71346530) is methyl 2-(2-pentylpyrrol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-pentylpyrrol-1-yl)acetate?
The canonical SMILES for methyl 2-(2-pentylpyrrol-1-yl)acetate is CCCCCc1cccn1CC(=O)OC.
What is the InChIKey of methyl 2-(2-pentylpyrrol-1-yl)acetate?
The InChIKey is WJYULSIHXWKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-7-11-8-6-9-13(11)10-12(14)15-2/h6,8-9H,3-5,7,10H2,1-2H3.
What are the key properties of methyl 2-(2-pentylpyrrol-1-yl)acetate?
methyl 2-(2-pentylpyrrol-1-yl)acetate has a molecular weight of 209.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pentylpyrrol-1-yl)acetate is sourced from PubChem (CID 71346530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).