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

C15H21NO6 — CID 675463

IUPACethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(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
InChIKeyPNTHFXOWJLZFBP-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.61
Rot. Bonds5

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

ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 675463) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate
PubChem CID675463
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Nameethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(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
InChIKeyPNTHFXOWJLZFBP-UHFFFAOYSA-N
XLogP0.61
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate (CID 675463) is ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is PNTHFXOWJLZFBP-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).