ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate

C24H25BrNO3P — CID 13082383

IUPACethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate
SMILESCCOC(=O)C(NC(C)=O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25BrNO3P/c1-3-29-24(28)23(26-19(2)27)30(25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,3H2,1-2H3,(H,26,27)
InChIKeyGKOWPMGXPMCZSF-UHFFFAOYSA-N
MW486.35 g/mol
LogP3.85
Rot. Bonds7

About ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate

ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate (PubChem CID 13082383) has the molecular formula C24H25BrNO3P and a molecular weight of 486.35 g/mol. Its IUPAC name is ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate
PubChem CID13082383
Molecular FormulaC24H25BrNO3P
Molecular Weight486.35 g/mol
Exact Mass485.08
IUPAC Nameethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate
SMILESCCOC(=O)C(NC(C)=O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25BrNO3P/c1-3-29-24(28)23(26-19(2)27)30(25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,3H2,1-2H3,(H,26,27)
InChIKeyGKOWPMGXPMCZSF-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The IUPAC name of ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate (CID 13082383) is ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate.
What is the SMILES notation for ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The canonical SMILES for ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate is CCOC(=O)C(NC(C)=O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The InChIKey is GKOWPMGXPMCZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrNO3P/c1-3-29-24(28)23(26-19(2)27)30(25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate has a molecular weight of 486.35 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-[bromo(triphenyl)-λ5-phosphanyl]acetate is sourced from PubChem (CID 13082383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).