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

C14H20N2O6 — CID 675464

IUPACethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O6/c1-2-21-14(20)16-5-3-15(4-6-16)8-12-13(19)11(18)7-10(9-17)22-12/h7,17,19H,2-6,8-9H2,1H3
InChIKeyPBBNFPFIUACSDL-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.11
Rot. Bonds4

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

ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 675464) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
PubChem CID675464
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Nameethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O6/c1-2-21-14(20)16-5-3-15(4-6-16)8-12-13(19)11(18)7-10(9-17)22-12/h7,17,19H,2-6,8-9H2,1H3
InChIKeyPBBNFPFIUACSDL-UHFFFAOYSA-N
XLogP0.11
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 1279756
ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
CID 91823693
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 107877674
ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate
CID 5152920
CID 58181055
CID 58181055
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
CID 3562982
3-hydroxy-6-methyl-2-[(4-propylpiperidin-1-yl)methyl]pyran-4-one
CID 71591033
ethyl 4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 155980533
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (CID 675464) is ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PBBNFPFIUACSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-2-21-14(20)16-5-3-15(4-6-16)8-12-13(19)11(18)7-10(9-17)22-12/h7,17,19H,2-6,8-9H2,1H3.
What are the key properties of ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 675464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).