[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate

C26H29BF4NO3P — CID 11081911

IUPAC[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H28NO3P.BF4/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1
InChIKeyVTPSPHZGSJCNNV-UHFFFAOYSA-O
MW521.30 g/mol
LogP4.94
Rot. Bonds6

About [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate

[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate (PubChem CID 11081911) has the molecular formula C26H29BF4NO3P and a molecular weight of 521.30 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
PubChem CID11081911
Molecular FormulaC26H29BF4NO3P
Molecular Weight521.30 g/mol
Exact Mass521.19
IUPAC Name[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H28NO3P.BF4/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1
InChIKeyVTPSPHZGSJCNNV-UHFFFAOYSA-O
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The IUPAC name of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate (CID 11081911) is [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate is COC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The InChIKey is VTPSPHZGSJCNNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28NO3P.BF4/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1.
What are the key properties of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 521.30 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 11081911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).