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

C13H20ClNO3 — CID 44658795

IUPAC1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
SMILESCC(C[NH+]1CCCCC1)OC(=O)c1ccco1.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-11(10-14-7-3-2-4-8-14)17-13(15)12-6-5-9-16-12;/h5-6,9,11H,2-4,7-8,10H2,1H3;1H
InChIKeyLDWIIQLNSZATKH-UHFFFAOYSA-N
MW273.76 g/mol
LogP-2.10
Rot. Bonds4

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

1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride (PubChem CID 44658795) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride.

Molecular Properties

Compound Name1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
PubChem CID44658795
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
SMILESCC(C[NH+]1CCCCC1)OC(=O)c1ccco1.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-11(10-14-7-3-2-4-8-14)17-13(15)12-6-5-9-16-12;/h5-6,9,11H,2-4,7-8,10H2,1H3;1H
InChIKeyLDWIIQLNSZATKH-UHFFFAOYSA-N
XLogP-2.10
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
methane;propan-2-yl furan-2-carboxylate
CID 157166715
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 1469985
[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 54238781
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
CID 139769684

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride?
The IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride (CID 44658795) is 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride.
What is the SMILES notation for 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride?
The canonical SMILES for 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride is CC(C[NH+]1CCCCC1)OC(=O)c1ccco1.[Cl-].
What is the InChIKey of 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride?
The InChIKey is LDWIIQLNSZATKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-11(10-14-7-3-2-4-8-14)17-13(15)12-6-5-9-16-12;/h5-6,9,11H,2-4,7-8,10H2,1H3;1H.
What are the key properties of 1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride?
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride has a molecular weight of 273.76 g/mol, XLogP of -2.10, 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 furan-2-carboxylate chloride is sourced from PubChem (CID 44658795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).