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

C13H22F3NO4 — CID 78964089

IUPACmethyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate
SMILESCOC(=O)CCN(CCOCC(F)(F)F)CC1CCCO1
InChIInChI=1S/C13H22F3NO4/c1-19-12(18)4-5-17(9-11-3-2-7-21-11)6-8-20-10-13(14,15)16/h11H,2-10H2,1H3
InChIKeyMXCFFPVDGUGZRL-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.61
Rot. Bonds9

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

methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate (PubChem CID 78964089) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate
PubChem CID78964089
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Namemethyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate
SMILESCOC(=O)CCN(CCOCC(F)(F)F)CC1CCCO1
InChIInChI=1S/C13H22F3NO4/c1-19-12(18)4-5-17(9-11-3-2-7-21-11)6-8-20-10-13(14,15)16/h11H,2-10H2,1H3
InChIKeyMXCFFPVDGUGZRL-UHFFFAOYSA-N
XLogP1.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate (CID 78964089) is methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate is COC(=O)CCN(CCOCC(F)(F)F)CC1CCCO1.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate?
The InChIKey is MXCFFPVDGUGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-19-12(18)4-5-17(9-11-3-2-7-21-11)6-8-20-10-13(14,15)16/h11H,2-10H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate?
methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate has a molecular weight of 313.32 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate is sourced from PubChem (CID 78964089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).