methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate

C10H18F2N2O2 — CID 48942795

IUPACmethyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC(F)F)CC1
InChIInChI=1S/C10H18F2N2O2/c1-16-10(15)2-3-13-4-6-14(7-5-13)8-9(11)12/h9H,2-8H2,1H3
InChIKeySDVNLKOEGAHLQV-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.43
Rot. Bonds5

About methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate

methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate (PubChem CID 48942795) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate
PubChem CID48942795
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namemethyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC(F)F)CC1
InChIInChI=1S/C10H18F2N2O2/c1-16-10(15)2-3-13-4-6-14(7-5-13)8-9(11)12/h9H,2-8H2,1H3
InChIKeySDVNLKOEGAHLQV-UHFFFAOYSA-N
XLogP0.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate (CID 48942795) is methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC(F)F)CC1.
What is the InChIKey of methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate?
The InChIKey is SDVNLKOEGAHLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-16-10(15)2-3-13-4-6-14(7-5-13)8-9(11)12/h9H,2-8H2,1H3.
What are the key properties of methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate?
methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate has a molecular weight of 236.26 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 48942795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).