ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate

C14H19NO5 — CID 60686858

IUPACethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H19NO5/c1-2-19-14(18)10-4-3-5-15(7-10)8-11-6-12(16)13(17)9-20-11/h6,9-10,17H,2-5,7-8H2,1H3
InChIKeyHEJUZHZHTKXLFX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.12
Rot. Bonds4

About ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 60686858) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate
PubChem CID60686858
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H19NO5/c1-2-19-14(18)10-4-3-5-15(7-10)8-11-6-12(16)13(17)9-20-11/h6,9-10,17H,2-5,7-8H2,1H3
InChIKeyHEJUZHZHTKXLFX-UHFFFAOYSA-N
XLogP1.12
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate (CID 60686858) is ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cc(=O)c(O)co2)C1.
What is the InChIKey of ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is HEJUZHZHTKXLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-19-14(18)10-4-3-5-15(7-10)8-11-6-12(16)13(17)9-20-11/h6,9-10,17H,2-5,7-8H2,1H3.
What are the key properties of ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 60686858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).