methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate

C12H18N2O3 — CID 43162328

IUPACmethyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCNCC2)cc1C
InChIInChI=1S/C12H18N2O3/c1-9-7-10(17-11(9)12(15)16-2)8-14-5-3-13-4-6-14/h7,13H,3-6,8H2,1-2H3
InChIKeyIOPWRSLJIWVIFQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate

methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate (PubChem CID 43162328) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
PubChem CID43162328
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCNCC2)cc1C
InChIInChI=1S/C12H18N2O3/c1-9-7-10(17-11(9)12(15)16-2)8-14-5-3-13-4-6-14/h7,13H,3-6,8H2,1-2H3
InChIKeyIOPWRSLJIWVIFQ-UHFFFAOYSA-N
XLogP0.78
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate (CID 43162328) is methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate is COC(=O)c1oc(CN2CCNCC2)cc1C.
What is the InChIKey of methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate?
The InChIKey is IOPWRSLJIWVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-7-10(17-11(9)12(15)16-2)8-14-5-3-13-4-6-14/h7,13H,3-6,8H2,1-2H3.
What are the key properties of methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate?
methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 43162328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).