methyl 3-piperazin-1-ylpropanoate

C8H16N2O2 — CID 15343154

IUPACmethyl 3-piperazin-1-ylpropanoate
SMILESCOC(=O)CCN1CCNCC1
InChIInChI=1S/C8H16N2O2/c1-12-8(11)2-5-10-6-3-9-4-7-10/h9H,2-7H2,1H3
InChIKeyBVNFBHOJDPAZAX-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.55
Rot. Bonds3

About methyl 3-piperazin-1-ylpropanoate

methyl 3-piperazin-1-ylpropanoate (PubChem CID 15343154) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl 3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-piperazin-1-ylpropanoate
PubChem CID15343154
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namemethyl 3-piperazin-1-ylpropanoate
SMILESCOC(=O)CCN1CCNCC1
InChIInChI=1S/C8H16N2O2/c1-12-8(11)2-5-10-6-3-9-4-7-10/h9H,2-7H2,1H3
InChIKeyBVNFBHOJDPAZAX-UHFFFAOYSA-N
XLogP-0.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-1-ylpropanoate?
The IUPAC name of methyl 3-piperazin-1-ylpropanoate (CID 15343154) is methyl 3-piperazin-1-ylpropanoate.
What is the SMILES notation for methyl 3-piperazin-1-ylpropanoate?
The canonical SMILES for methyl 3-piperazin-1-ylpropanoate is COC(=O)CCN1CCNCC1.
What is the InChIKey of methyl 3-piperazin-1-ylpropanoate?
The InChIKey is BVNFBHOJDPAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-12-8(11)2-5-10-6-3-9-4-7-10/h9H,2-7H2,1H3.
What are the key properties of methyl 3-piperazin-1-ylpropanoate?
methyl 3-piperazin-1-ylpropanoate has a molecular weight of 172.23 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-1-ylpropanoate is sourced from PubChem (CID 15343154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).