methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate

C13H20F3NO3 — CID 102062047

IUPACmethyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESC=CC[C@@H](C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)OC
InChIInChI=1S/C13H20F3NO3/c1-5-6-9(11(18)20-4)7-10(8(2)3)17-12(19)13(14,15)16/h5,8-10H,1,6-7H2,2-4H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyVILWDNCUUIFLNO-UWVGGRQHSA-N
MW295.30 g/mol
LogP2.44
Rot. Bonds7

About methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate

methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 102062047) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID102062047
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESC=CC[C@@H](C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)OC
InChIInChI=1S/C13H20F3NO3/c1-5-6-9(11(18)20-4)7-10(8(2)3)17-12(19)13(14,15)16/h5,8-10H,1,6-7H2,2-4H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyVILWDNCUUIFLNO-UWVGGRQHSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 102062047) is methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate is C=CC[C@@H](C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is VILWDNCUUIFLNO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-5-6-9(11(18)20-4)7-10(8(2)3)17-12(19)13(14,15)16/h5,8-10H,1,6-7H2,2-4H3,(H,17,19)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate?
methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 295.30 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 102062047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).