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

C15H21NO5 — CID 71591080

IUPACethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO5/c1-3-20-15(19)11-4-6-16(7-5-11)9-13-14(18)12(17)8-10(2)21-13/h8,11,18H,3-7,9H2,1-2H3
InChIKeyTZDJOGLSJZZNBE-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 71591080) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
PubChem CID71591080
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO5/c1-3-20-15(19)11-4-6-16(7-5-11)9-13-14(18)12(17)8-10(2)21-13/h8,11,18H,3-7,9H2,1-2H3
InChIKeyTZDJOGLSJZZNBE-UHFFFAOYSA-N
XLogP1.43
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-4-carboxylate
CID 675463
3-Hydroxy-6-methyl-2-[(4-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591029
3-Hydroxy-2-[[4-(hydroxymethyl)-1-piperidyl]methyl]-6-methyl-pyran-4-one
CID 71591063
2-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-5-methoxy-4H-pyran-4-one
CID 56882884
Ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-1-ium-4-carboxylate
CID 5092958
2-[(4-Ethoxycarbonylpiperidin-1-ium-1-yl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 28438193
methyl {1-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}acetate
CID 53368188
1-((3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl)piperidine-4-carboxylic acid
CID 53369210
Ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate
CID 60686858
Methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
CID 60691327
Ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
CID 60691778
Methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
CID 62012517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate (CID 71591080) is ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is TZDJOGLSJZZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-20-15(19)11-4-6-16(7-5-11)9-13-14(18)12(17)8-10(2)21-13/h8,11,18H,3-7,9H2,1-2H3.
What are the key properties of ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 71591080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).