tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate

C13H20F3NO3 — CID 101248301

IUPACtert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
SMILESC=C(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-7(2)9(11(19)20-12(4,5)6)17-10(18)8(3)13(14,15)16/h7,9H,3H2,1-2,4-6H3,(H,17,18)/t9-/m0/s1
InChIKeyOQIPTOQCBWGODO-VIFPVBQESA-N
MW295.30 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate

tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate (PubChem CID 101248301) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
PubChem CID101248301
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
SMILESC=C(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-7(2)9(11(19)20-12(4,5)6)17-10(18)8(3)13(14,15)16/h7,9H,3H2,1-2,4-6H3,(H,17,18)/t9-/m0/s1
InChIKeyOQIPTOQCBWGODO-VIFPVBQESA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 102052929
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate
CID 42612161
Methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
CID 134832508
tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 146161835
N-acryloyll-valine t-butyl ester
CID 101158530
Tert-butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 25023007
N-trifluoroacetyl-(L)-valine tert-butyl ester
CID 53891079
methyl 3-methyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoate
CID 89976476
allyl-bAla(2S-CF3)-Val-OtBu
CID 42611836
tert-butyl (2S)-2-[[(2S)-2-(aminomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
CID 42611944
tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate
CID 80707185
tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate
CID 80707265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate (CID 101248301) is tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate is C=C(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The InChIKey is OQIPTOQCBWGODO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-7(2)9(11(19)20-12(4,5)6)17-10(18)8(3)13(14,15)16/h7,9H,3H2,1-2,4-6H3,(H,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate has a molecular weight of 295.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate is sourced from PubChem (CID 101248301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).