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

C11H18F3NO4 — CID 54899695

IUPACmethyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-3-15(6-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3
InChIKeyBUDPDOOAXDVIIG-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.37
Rot. Bonds8

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

methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate (PubChem CID 54899695) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
PubChem CID54899695
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-3-15(6-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3
InChIKeyBUDPDOOAXDVIIG-UHFFFAOYSA-N
XLogP1.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(diethylamino)-3-oxopropanoate
CID 287073
ethyl N-ethoxycarbonylacetyl-3-ethylaminopropionate
CID 13784117
beta-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587829
AC1Lbrqn
CID 587864
Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
3-(Dimethylamino)-3-ethoxy-N,N-diethyl-2,2-difluoropropanamide
CID 15651591
beta-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22216834
Methyl 3-(2,2,2-Trifluoro-N-methylacetamido)propanoate
CID 61587355
N-Methyl-beta-aminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914357
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate (CID 54899695) is methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate is CCN(CCC(=O)OC)C(=O)CCOCC(F)(F)F.
What is the InChIKey of methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate?
The InChIKey is BUDPDOOAXDVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-3-15(6-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3.
What are the key properties of methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate?
methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate has a molecular weight of 285.26 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate is sourced from PubChem (CID 54899695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).