tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate

C13H22F3NO3 — CID 147963803

IUPACtert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
SMILESCCN(CC(F)(F)F)C(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-6-17(8-13(14,15)16)11(19)9(2)7-10(18)20-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyIPZLBKHNGIJSAN-VIFPVBQESA-N
MW297.32 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate

tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate (PubChem CID 147963803) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
PubChem CID147963803
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
SMILESCCN(CC(F)(F)F)C(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-6-17(8-13(14,15)16)11(19)9(2)7-10(18)20-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyIPZLBKHNGIJSAN-VIFPVBQESA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate (CID 147963803) is tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate is CCN(CC(F)(F)F)C(=O)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate?
The InChIKey is IPZLBKHNGIJSAN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-6-17(8-13(14,15)16)11(19)9(2)7-10(18)20-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate?
tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate has a molecular weight of 297.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 147963803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).