[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium

C13H24F3N2O3+ — CID 7129702

IUPAC[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCCCC(=O)N[C@@]([NH2+]CC(C)C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-5-7-10(19)18-12(13(14,15)16,11(20)21-6-2)17-8-9(3)4/h9,17H,5-8H2,1-4H3,(H,18,19)/p+1/t12-/m0/s1
InChIKeyPHAJQRKQNHZYHW-LBPRGKRZSA-O
MW313.34 g/mol
LogP0.94
Rot. Bonds8

About [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium

[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium (PubChem CID 7129702) has the molecular formula C13H24F3N2O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
PubChem CID7129702
Molecular FormulaC13H24F3N2O3+
Molecular Weight313.34 g/mol
Exact Mass313.17
IUPAC Name[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCCCC(=O)N[C@@]([NH2+]CC(C)C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-5-7-10(19)18-12(13(14,15)16,11(20)21-6-2)17-8-9(3)4/h9,17H,5-8H2,1-4H3,(H,18,19)/p+1/t12-/m0/s1
InChIKeyPHAJQRKQNHZYHW-LBPRGKRZSA-O
XLogP0.94
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium with MolForge

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Related Compounds

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 4298119
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
CID 40526838
ethyl 2,2-difluoro-3-(2-methylpropoxy)propanoate
CID 165462467
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
diethyl 2-(butanoylamino)propanedioate
CID 13130446
N-(4,4,4-trifluorobutan-2-yl)butanamide
CID 104854905

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium?
The IUPAC name of [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium (CID 7129702) is [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium.
What is the SMILES notation for [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium?
The canonical SMILES for [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium is CCCC(=O)N[C@@]([NH2+]CC(C)C)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium?
The InChIKey is PHAJQRKQNHZYHW-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H23F3N2O3/c1-5-7-10(19)18-12(13(14,15)16,11(20)21-6-2)17-8-9(3)4/h9,17H,5-8H2,1-4H3,(H,18,19)/p+1/t12-/m0/s1.
What are the key properties of [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium?
[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium has a molecular weight of 313.34 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7129702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).