[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium

C10H18F3N2O4+ — CID 7372638

IUPAC[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
SMILESCCOC(=O)[C@](NC(C)=O)([NH2+]CCOC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16)/p+1/t9-/m1/s1
InChIKeyVVRDOEMRNPNCKJ-SECBINFHSA-O
MW287.26 g/mol
LogP-0.85
Rot. Bonds7

About [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium

[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium (PubChem CID 7372638) has the molecular formula C10H18F3N2O4+ and a molecular weight of 287.26 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
PubChem CID7372638
Molecular FormulaC10H18F3N2O4+
Molecular Weight287.26 g/mol
Exact Mass287.12
IUPAC Name[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
SMILESCCOC(=O)[C@](NC(C)=O)([NH2+]CCOC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16)/p+1/t9-/m1/s1
InChIKeyVVRDOEMRNPNCKJ-SECBINFHSA-O
XLogP-0.85
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 3816115
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 7129702
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 2,2-difluoro-2-(2-methoxyethoxy)acetate
CID 66455007
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
CID 7035232
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
CID 40526838
ethyl 2-ethyl-2-(2-methoxyethylamino)butanoate
CID 62541696
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
1,2-dimethoxyethane;ethyl acetate
CID 87198031
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium?
The IUPAC name of [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium (CID 7372638) is [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium?
The canonical SMILES for [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium is CCOC(=O)[C@](NC(C)=O)([NH2+]CCOC)C(F)(F)F.
What is the InChIKey of [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium?
The InChIKey is VVRDOEMRNPNCKJ-SECBINFHSA-O. The full InChI is InChI=1S/C10H17F3N2O4/c1-4-19-8(17)9(10(11,12)13,15-7(2)16)14-5-6-18-3/h14H,4-6H2,1-3H3,(H,15,16)/p+1/t9-/m1/s1.
What are the key properties of [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium?
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium has a molecular weight of 287.26 g/mol, XLogP of -0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7372638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).