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

C12H20F3NO4 — CID 115536596

IUPACmethyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)CC(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-19-11(18)4-5-16(7-9-3-2-6-20-9)8-10(17)12(13,14)15/h9-10,17H,2-8H2,1H3
InChIKeyNHRZQCPAGIYEKZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.95
Rot. Bonds7

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

methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate (PubChem CID 115536596) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate
PubChem CID115536596
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)CC(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-19-11(18)4-5-16(7-9-3-2-6-20-9)8-10(17)12(13,14)15/h9-10,17H,2-8H2,1H3
InChIKeyNHRZQCPAGIYEKZ-UHFFFAOYSA-N
XLogP0.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate with MolForge

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Related Compounds

3-[Ethyl(oxolan-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069015
4,4,4-Trifluoro-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 63073309
Methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate
CID 78964089
Methyl 3-[oxolan-2-ylmethyl(2,2,2-trifluoroethyl)amino]propanoate
CID 78964217
Methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 78964224
Methyl 3-[2,2-difluoroethyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964573
Methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropyl)amino]propanoate
CID 79003167
Methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate
CID 79036078
2-[Oxolan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258603
Methyl 3-[2-fluoroethyl(oxolan-2-ylmethyl)amino]propanoate
CID 80601927
3,3,3-Trifluoro-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]propanoic acid
CID 80997298
2-[[Ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80997516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate (CID 115536596) is methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)CC(O)C(F)(F)F.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate?
The InChIKey is NHRZQCPAGIYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-19-11(18)4-5-16(7-9-3-2-6-20-9)8-10(17)12(13,14)15/h9-10,17H,2-8H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate?
methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate has a molecular weight of 299.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoate is sourced from PubChem (CID 115536596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).