5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid

C12H17NO4 — CID 83793284

IUPAC5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
SMILESCCOC(=O)c1cccn1CCCCC(=O)O
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)10-6-5-9-13(10)8-4-3-7-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyOISXRTVPSKLLMS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.92
Rot. Bonds7

About 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid

5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid (PubChem CID 83793284) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
PubChem CID83793284
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
SMILESCCOC(=O)c1cccn1CCCCC(=O)O
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)10-6-5-9-13(10)8-4-3-7-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyOISXRTVPSKLLMS-UHFFFAOYSA-N
XLogP1.92
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.92
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

ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
CID 105422127
ethyl 1-[2-(diethylamino)ethyl]pyrrole-2-carboxylate
CID 105422054
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
CID 105421997
ethyl 1-(2-phenoxyethyl)pyrrole-2-carboxylate
CID 105421875
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
4-(2-methylpyrrol-1-yl)butanoic acid
CID 86172313
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 1-[3-(1,8-naphthyridin-2-yl)propyl]pyrrole-2-carboxylate
CID 175788688
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid?
The IUPAC name of 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid (CID 83793284) is 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid.
What is the SMILES notation for 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid?
The canonical SMILES for 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid is CCOC(=O)c1cccn1CCCCC(=O)O.
What is the InChIKey of 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid?
The InChIKey is OISXRTVPSKLLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-12(16)10-6-5-9-13(10)8-4-3-7-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15).
What are the key properties of 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid?
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid is sourced from PubChem (CID 83793284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).