methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate

C11H19F2NO3 — CID 78964573

IUPACmethyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)F)CC1CCCO1
InChIInChI=1S/C11H19F2NO3/c1-16-11(15)4-5-14(8-10(12)13)7-9-3-2-6-17-9/h9-10H,2-8H2,1H3
InChIKeyBPXNGUHMGUIXDP-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 78964573) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID78964573
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)F)CC1CCCO1
InChIInChI=1S/C11H19F2NO3/c1-16-11(15)4-5-14(8-10(12)13)7-9-3-2-6-17-9/h9-10H,2-8H2,1H3
InChIKeyBPXNGUHMGUIXDP-UHFFFAOYSA-N
XLogP1.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate (CID 78964573) is methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC(F)F)CC1CCCO1.
What is the InChIKey of methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is BPXNGUHMGUIXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-16-11(15)4-5-14(8-10(12)13)7-9-3-2-6-17-9/h9-10H,2-8H2,1H3.
What are the key properties of methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 251.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 78964573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).