methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate

C11H20F2N2O2 — CID 83993300

IUPACmethyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCC(NCC(F)F)C1
InChIInChI=1S/C11H20F2N2O2/c1-17-11(16)4-6-15-5-2-3-9(8-15)14-7-10(12)13/h9-10,14H,2-8H2,1H3
InChIKeyKSXQZMONPTZXGV-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.87
Rot. Bonds6

About methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate

methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate (PubChem CID 83993300) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate
PubChem CID83993300
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Namemethyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCC(NCC(F)F)C1
InChIInChI=1S/C11H20F2N2O2/c1-17-11(16)4-6-15-5-2-3-9(8-15)14-7-10(12)13/h9-10,14H,2-8H2,1H3
InChIKeyKSXQZMONPTZXGV-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate (CID 83993300) is methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate is COC(=O)CCN1CCCC(NCC(F)F)C1.
What is the InChIKey of methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate?
The InChIKey is KSXQZMONPTZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-17-11(16)4-6-15-5-2-3-9(8-15)14-7-10(12)13/h9-10,14H,2-8H2,1H3.
What are the key properties of methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate?
methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate has a molecular weight of 250.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,2-difluoroethylamino)piperidin-1-yl]propanoate is sourced from PubChem (CID 83993300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).