methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate

C11H16F3NO3 — CID 15408054

IUPACmethyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H16F3NO3/c1-5-6-15(10(17)11(12,13)14)8(7(2)3)9(16)18-4/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyNBMNIMXFFLWBLM-QMMMGPOBSA-N
MW267.25 g/mol
LogP1.76
Rot. Bonds5

About methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate

methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 15408054) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID15408054
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namemethyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H16F3NO3/c1-5-6-15(10(17)11(12,13)14)8(7(2)3)9(16)18-4/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyNBMNIMXFFLWBLM-QMMMGPOBSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
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)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate (CID 15408054) is methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate is C=CCN(C(=O)C(F)(F)F)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is NBMNIMXFFLWBLM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-5-6-15(10(17)11(12,13)14)8(7(2)3)9(16)18-4/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate?
methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 267.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 15408054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).