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

C14H20N2O5 — CID 10085919

IUPACethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O5/c1-3-20-14(19)16-6-4-15(5-7-16)9-12-13(18)11(17)8-10(2)21-12/h8,18H,3-7,9H2,1-2H3
InChIKeySRRTVYBVCDAJPA-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 10085919) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
PubChem CID10085919
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O5/c1-3-20-14(19)16-6-4-15(5-7-16)9-12-13(18)11(17)8-10(2)21-12/h8,18H,3-7,9H2,1-2H3
InChIKeySRRTVYBVCDAJPA-UHFFFAOYSA-N
XLogP0.93
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperazine-1-carboxylate
CID 675464
Tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxo-pyran-2-yl]methyl]piperazine-1-carboxylate
CID 46933340
Ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
CID 71654944
3-Hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
tert-butyl 4-((3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl)piperazine-1-carboxylate
CID 53371120
2-[(4-Allylpiperazin-1-yl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71590994
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995
2-[[4-(2-Ethoxyethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591132
2-[[4-(2-Dimethylaminoethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591147
4-((5-hydroxy-4-oxo-4H-pyran-2-yl)methyl)piperazine-1-carbaldehyde
CID 91670320
4-[(5-Hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carboxylic acid
CID 17975808
5-Hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 45093780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate (CID 10085919) is ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is SRRTVYBVCDAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-20-14(19)16-6-4-15(5-7-16)9-12-13(18)11(17)8-10(2)21-12/h8,18H,3-7,9H2,1-2H3.
What are the key properties of ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10085919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).