1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid

C14H18N2O2 — CID 62717271

IUPAC1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC#CCN1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O2/c1-2-3-8-15-10-6-12(7-11-15)16-9-4-5-13(16)14(17)18/h4-5,9,12H,6-8,10-11H2,1H3,(H,17,18)
InChIKeyAVKIWZIYDOPAJJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.85
Rot. Bonds3

About 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid

1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid (PubChem CID 62717271) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid
PubChem CID62717271
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC#CCN1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O2/c1-2-3-8-15-10-6-12(7-11-15)16-9-4-5-13(16)14(17)18/h4-5,9,12H,6-8,10-11H2,1H3,(H,17,18)
InChIKeyAVKIWZIYDOPAJJ-UHFFFAOYSA-N
XLogP1.85
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid (CID 62717271) is 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid is CC#CCN1CCC(n2cccc2C(=O)O)CC1.
What is the InChIKey of 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is AVKIWZIYDOPAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-8-15-10-6-12(7-11-15)16-9-4-5-13(16)14(17)18/h4-5,9,12H,6-8,10-11H2,1H3,(H,17,18).
What are the key properties of 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid?
1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-2-ynylpiperidin-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 62717271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).