methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate

C12H17F3N2O4 — CID 91255660

IUPACmethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate
SMILESCC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC
InChIInChI=1S/C12H17F3N2O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20)/t8-/m0/s1
InChIKeyMZJFJQNHGNYFOG-QMMMGPOBSA-N
MW310.27 g/mol
LogP0.76
Rot. Bonds7

About methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate

methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate (PubChem CID 91255660) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate
PubChem CID91255660
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate
SMILESCC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC
InChIInChI=1S/C12H17F3N2O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20)/t8-/m0/s1
InChIKeyMZJFJQNHGNYFOG-QMMMGPOBSA-N
XLogP0.76
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
CID 57935212
dimethyl propanedioate;methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate;(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
CID 159044169
methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate
CID 89132097

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate (CID 91255660) is methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate is CC[C@@H](C(N)=O)N(CC=CC(F)(F)F)C(=O)CC(=O)OC.
What is the InChIKey of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate?
The InChIKey is MZJFJQNHGNYFOG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-3-8(11(16)20)17(6-4-5-12(13,14)15)9(18)7-10(19)21-2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,20)/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate?
methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate has a molecular weight of 310.27 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate is sourced from PubChem (CID 91255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).