2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate

C11H18F3NO4 — CID 91723121

IUPAC2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCC(F)(F)F)N(C)C(=O)OC
InChIInChI=1S/C11H18F3NO4/c1-5-7(2)8(15(3)10(17)18-4)9(16)19-6-11(12,13)14/h7-8H,5-6H2,1-4H3
InChIKeySPWHOBOYWMSYPE-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.20
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate

2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate (PubChem CID 91723121) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate
PubChem CID91723121
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCC(F)(F)F)N(C)C(=O)OC
InChIInChI=1S/C11H18F3NO4/c1-5-7(2)8(15(3)10(17)18-4)9(16)19-6-11(12,13)14/h7-8H,5-6H2,1-4H3
InChIKeySPWHOBOYWMSYPE-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate (CID 91723121) is 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate is CCC(C)C(C(=O)OCC(F)(F)F)N(C)C(=O)OC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate?
The InChIKey is SPWHOBOYWMSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-5-7(2)8(15(3)10(17)18-4)9(16)19-6-11(12,13)14/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate?
2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate has a molecular weight of 285.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[methoxycarbonyl(methyl)amino]-3-methylpentanoate is sourced from PubChem (CID 91723121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).