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

C15H22NO6+ — CID 5092958

IUPACethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO6/c1-2-21-15(20)10-3-5-16(6-4-10)8-13-14(19)12(18)7-11(9-17)22-13/h7,10,17,19H,2-6,8-9H2,1H3/p+1
InChIKeyPNTHFXOWJLZFBP-UHFFFAOYSA-O
MW312.34 g/mol
LogP-0.80
Rot. Bonds5

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

ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 5092958) has the molecular formula C15H22NO6+ and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID5092958
Molecular FormulaC15H22NO6+
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Nameethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO6/c1-2-21-15(20)10-3-5-16(6-4-10)8-13-14(19)12(18)7-11(9-17)22-13/h7,10,17,19H,2-6,8-9H2,1H3/p+1
InChIKeyPNTHFXOWJLZFBP-UHFFFAOYSA-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

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

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Related Compounds

ethyl 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-4-carboxylate
CID 675463
Ethyl 1-[(3-hydroxy-6-methyl-4-oxo-pyran-2-yl)methyl]piperidine-4-carboxylate
CID 71591080
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-yl)methyl]-4H-pyran-4-one
CID 720192
Ethyl 1-[[6-(hydroxymethyl)-3,4-dioxopyran-2-yl]methyl]piperidine-4-carboxylate
CID 145919402
3-Hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one
CID 3265436
3-Hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one
CID 4104128
Ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
CID 4248990
ethyl (3R)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
CID 7123646
ethyl (3S)-1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-3-carboxylate
CID 7123647
6-(Hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxopyran-3-olate
CID 28356691
2-[(4-Ethoxycarbonylpiperidin-1-ium-1-yl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 28438193
methyl 2-(1-((3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)methyl)piperidin-4-yl)acetate
CID 52905457

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate (CID 5092958) is ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is PNTHFXOWJLZFBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO6/c1-2-21-15(20)10-3-5-16(6-4-10)8-13-14(19)12(18)7-11(9-17)22-13/h7,10,17,19H,2-6,8-9H2,1H3/p+1.
What are the key properties of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-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 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 5092958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).