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

C12H20F3NO3 — CID 79003167

IUPACmethyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(F)(F)F)CC1CCCO1
InChIInChI=1S/C12H20F3NO3/c1-18-11(17)4-6-16(7-5-12(13,14)15)9-10-3-2-8-19-10/h10H,2-9H2,1H3
InChIKeyMWWBXKFKXUOHMK-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.98
Rot. Bonds7

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

methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate (PubChem CID 79003167) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate
PubChem CID79003167
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(F)(F)F)CC1CCCO1
InChIInChI=1S/C12H20F3NO3/c1-18-11(17)4-6-16(7-5-12(13,14)15)9-10-3-2-8-19-10/h10H,2-9H2,1H3
InChIKeyMWWBXKFKXUOHMK-UHFFFAOYSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate (CID 79003167) is methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate is COC(=O)CCN(CCC(F)(F)F)CC1CCCO1.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate?
The InChIKey is MWWBXKFKXUOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-18-11(17)4-6-16(7-5-12(13,14)15)9-10-3-2-8-19-10/h10H,2-9H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate?
methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate has a molecular weight of 283.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate is sourced from PubChem (CID 79003167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).