[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate

C13H20NO3+ — CID 6949331

IUPAC[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
SMILESC[C@@H](C[NH+]1CCCCC1)OC(=O)c1ccco1
InChIInChI=1S/C13H19NO3/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/p+1/t11-/m0/s1
InChIKeyOOUFPFZCDKGJHH-NSHDSACASA-O
MW238.31 g/mol
LogP0.89
Rot. Bonds4

About [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate

[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate (PubChem CID 6949331) has the molecular formula C13H20NO3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
PubChem CID6949331
Molecular FormulaC13H20NO3+
Molecular Weight238.31 g/mol
Exact Mass238.14
IUPAC Name[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
SMILESC[C@@H](C[NH+]1CCCCC1)OC(=O)c1ccco1
InChIInChI=1S/C13H19NO3/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/p+1/t11-/m0/s1
InChIKeyOOUFPFZCDKGJHH-NSHDSACASA-O
XLogP0.89
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795
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
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(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 [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate (CID 6949331) is [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate is C[C@@H](C[NH+]1CCCCC1)OC(=O)c1ccco1.
What is the InChIKey of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate?
The InChIKey is OOUFPFZCDKGJHH-NSHDSACASA-O. The full InChI is InChI=1S/C13H19NO3/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/p+1/t11-/m0/s1.
What are the key properties of [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate?
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 6949331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).