ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate

C15H22NO6+ — CID 7123647

IUPACethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2oc(CO)cc(=O)c2O)C1
InChIInChI=1S/C15H21NO6/c1-2-21-15(20)10-4-3-5-16(7-10)8-13-14(19)12(18)6-11(9-17)22-13/h6,10,17,19H,2-5,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyVOCYSLHXAAGZNE-JTQLQIEISA-O
MW312.34 g/mol
LogP-0.80
Rot. Bonds5

About ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate (PubChem CID 7123647) has the molecular formula C15H22NO6+ and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
PubChem CID7123647
Molecular FormulaC15H22NO6+
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Nameethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2oc(CO)cc(=O)c2O)C1
InChIInChI=1S/C15H21NO6/c1-2-21-15(20)10-4-3-5-16(7-10)8-13-14(19)12(18)6-11(9-17)22-13/h6,10,17,19H,2-5,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyVOCYSLHXAAGZNE-JTQLQIEISA-O
XLogP-0.80
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate (CID 7123647) is ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2oc(CO)cc(=O)c2O)C1.
What is the InChIKey of ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is VOCYSLHXAAGZNE-JTQLQIEISA-O. The full InChI is InChI=1S/C15H21NO6/c1-2-21-15(20)10-4-3-5-16(7-10)8-13-14(19)12(18)6-11(9-17)22-13/h6,10,17,19H,2-5,7-9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 312.34 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7123647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).