1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C15H24N2O3 — CID 106454671

IUPAC1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCCCOCCN1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-2-11-20-12-10-16-8-5-13(6-9-16)17-7-3-4-14(17)15(18)19/h3-4,7,13H,2,5-6,8-12H2,1H3,(H,18,19)
InChIKeyJKJGWHOTMCVJRO-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.25
Rot. Bonds7

About 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 106454671) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID106454671
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCCCOCCN1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-2-11-20-12-10-16-8-5-13(6-9-16)17-7-3-4-14(17)15(18)19/h3-4,7,13H,2,5-6,8-12H2,1H3,(H,18,19)
InChIKeyJKJGWHOTMCVJRO-UHFFFAOYSA-N
XLogP2.25
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 106454671) is 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is CCCOCCN1CCC(n2cccc2C(=O)O)CC1.
What is the InChIKey of 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is JKJGWHOTMCVJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-2-11-20-12-10-16-8-5-13(6-9-16)17-7-3-4-14(17)15(18)19/h3-4,7,13H,2,5-6,8-12H2,1H3,(H,18,19).
What are the key properties of 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propoxyethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106454671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).