methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate

C11H18F3NO4 — CID 65173425

IUPACmethyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8(2)6-15(5-4-9(16)18-3)10(17)19-7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyCBQULJXRGAFFLC-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate

methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate (PubChem CID 65173425) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
PubChem CID65173425
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8(2)6-15(5-4-9(16)18-3)10(17)19-7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyCBQULJXRGAFFLC-UHFFFAOYSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

beta-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587829
Methyl 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 13948151
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
Ethyl N-(ethoxycarbonyl)-N-(3-ethoxy-3-oxopropyl)-beta-alaninate
CID 20237712
1-O-(1-fluorobutyl) 3-O-methyl azetidine-1,3-dicarboxylate
CID 69368885
2,2-Dimethyl-3-[methyl-(2,2,2-trifluoroacetyl)amino]propionic acid ethyl ester
CID 90176642
Ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
CID 162686876
2,2,2-Trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11832991
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
Methyl N-(ethoxycarbonyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate
CID 44145861
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
Methyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54978348

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate (CID 65173425) is methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The InChIKey is CBQULJXRGAFFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-8(2)6-15(5-4-9(16)18-3)10(17)19-7-11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate has a molecular weight of 285.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 65173425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).