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

C14H19ClN2O5 — CID 71654944

IUPACethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C14H19ClN2O5/c1-2-21-14(20)17-5-3-16(4-6-17)9-12-13(19)11(18)7-10(8-15)22-12/h7,19H,2-6,8-9H2,1H3
InChIKeySFMKJMJUHPQYSO-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.36
Rot. Bonds4

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

ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 71654944) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
PubChem CID71654944
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C14H19ClN2O5/c1-2-21-14(20)17-5-3-16(4-6-17)9-12-13(19)11(18)7-10(8-15)22-12/h7,19H,2-6,8-9H2,1H3
InChIKeySFMKJMJUHPQYSO-UHFFFAOYSA-N
XLogP1.36
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (CID 71654944) is ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SFMKJMJUHPQYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5/c1-2-21-14(20)17-5-3-16(4-6-17)9-12-13(19)11(18)7-10(8-15)22-12/h7,19H,2-6,8-9H2,1H3.
What are the key properties of ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).