[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate

C15H19Cl2NO4 — CID 45048744

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(20)18-11(9-21-13(19)12(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXXSBZAMACSNBHL-LLVKDONJSA-N
MW348.23 g/mol
LogP3.60
Rot. Bonds5

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate (PubChem CID 45048744) has the molecular formula C15H19Cl2NO4 and a molecular weight of 348.23 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate
PubChem CID45048744
Molecular FormulaC15H19Cl2NO4
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(20)18-11(9-21-13(19)12(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXXSBZAMACSNBHL-LLVKDONJSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate (CID 45048744) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate is CC(C)(C)OC(=O)N[C@H](COC(=O)C(Cl)Cl)c1ccccc1.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate?
The InChIKey is XXSBZAMACSNBHL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(20)18-11(9-21-13(19)12(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate has a molecular weight of 348.23 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate is sourced from PubChem (CID 45048744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).