1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride

C17H22ClNO3 — CID 44657259

IUPAC1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride
SMILESCC(C[NH+]1CCCCC1)OC(=O)c1cc2ccccc2o1.[Cl-]
InChIInChI=1S/C17H21NO3.ClH/c1-13(12-18-9-5-2-6-10-18)20-17(19)16-11-14-7-3-4-8-15(14)21-16;/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3;1H
InChIKeyQXEONWKYHFPEFR-UHFFFAOYSA-N
MW323.82 g/mol
LogP-0.95
Rot. Bonds4

About 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride

1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride (PubChem CID 44657259) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride.

Molecular Properties

Compound Name1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride
PubChem CID44657259
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride
SMILESCC(C[NH+]1CCCCC1)OC(=O)c1cc2ccccc2o1.[Cl-]
InChIInChI=1S/C17H21NO3.ClH/c1-13(12-18-9-5-2-6-10-18)20-17(19)16-11-14-7-3-4-8-15(14)21-16;/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3;1H
InChIKeyQXEONWKYHFPEFR-UHFFFAOYSA-N
XLogP-0.95
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride?
The IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride (CID 44657259) is 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride.
What is the SMILES notation for 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride?
The canonical SMILES for 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride is CC(C[NH+]1CCCCC1)OC(=O)c1cc2ccccc2o1.[Cl-].
What is the InChIKey of 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride?
The InChIKey is QXEONWKYHFPEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-13(12-18-9-5-2-6-10-18)20-17(19)16-11-14-7-3-4-8-15(14)21-16;/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3;1H.
What are the key properties of 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride?
1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride has a molecular weight of 323.82 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ium-1-ylpropan-2-yl 1-benzofuran-2-carboxylate chloride is sourced from PubChem (CID 44657259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).