[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium

C12H21F3NO4+ — CID 87578963

IUPAC[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
SMILESCOC(=O)[C@H](C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H21F3NO4/c1-11(2,3)8(9(17)19-6)16(4,5)10(18)20-7-12(13,14)15/h8H,7H2,1-6H3/q+1/t8-/m1/s1
InChIKeyVHMCODGEQDFPJD-MRVPVSSYSA-N
MW300.30 g/mol
LogP2.35
Rot. Bonds3

About [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium

[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium (PubChem CID 87578963) has the molecular formula C12H21F3NO4+ and a molecular weight of 300.30 g/mol. Its IUPAC name is [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium.

Molecular Properties

Compound Name[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
PubChem CID87578963
Molecular FormulaC12H21F3NO4+
Molecular Weight300.30 g/mol
Exact Mass300.14
IUPAC Name[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
SMILESCOC(=O)[C@H](C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H21F3NO4/c1-11(2,3)8(9(17)19-6)16(4,5)10(18)20-7-12(13,14)15/h8H,7H2,1-6H3/q+1/t8-/m1/s1
InChIKeyVHMCODGEQDFPJD-MRVPVSSYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The IUPAC name of [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium (CID 87578963) is [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium.
What is the SMILES notation for [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The canonical SMILES for [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium is COC(=O)[C@H](C(C)(C)C)[N+](C)(C)C(=O)OCC(F)(F)F.
What is the InChIKey of [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
The InChIKey is VHMCODGEQDFPJD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21F3NO4/c1-11(2,3)8(9(17)19-6)16(4,5)10(18)20-7-12(13,14)15/h8H,7H2,1-6H3/q+1/t8-/m1/s1.
What are the key properties of [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium?
[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium has a molecular weight of 300.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium is sourced from PubChem (CID 87578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).