benzyl 2-acetamido-2,2-dichloroacetate

C11H11Cl2NO3 — CID 146409360

IUPACbenzyl 2-acetamido-2,2-dichloroacetate
SMILESCC(=O)NC(Cl)(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11Cl2NO3/c1-8(15)14-11(12,13)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYBDVEEQDODCVMM-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.00
Rot. Bonds4

About benzyl 2-acetamido-2,2-dichloroacetate

benzyl 2-acetamido-2,2-dichloroacetate (PubChem CID 146409360) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is benzyl 2-acetamido-2,2-dichloroacetate.

Molecular Properties

Compound Namebenzyl 2-acetamido-2,2-dichloroacetate
PubChem CID146409360
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Namebenzyl 2-acetamido-2,2-dichloroacetate
SMILESCC(=O)NC(Cl)(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11Cl2NO3/c1-8(15)14-11(12,13)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYBDVEEQDODCVMM-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
benzyl acetate
CID 8785
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
CID 166778215
phenylmethoxycarbonyl acetate
CID 88811715
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)acetamide
CID 3658518

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetamido-2,2-dichloroacetate?
The IUPAC name of benzyl 2-acetamido-2,2-dichloroacetate (CID 146409360) is benzyl 2-acetamido-2,2-dichloroacetate.
What is the SMILES notation for benzyl 2-acetamido-2,2-dichloroacetate?
The canonical SMILES for benzyl 2-acetamido-2,2-dichloroacetate is CC(=O)NC(Cl)(Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetamido-2,2-dichloroacetate?
The InChIKey is YBDVEEQDODCVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-8(15)14-11(12,13)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of benzyl 2-acetamido-2,2-dichloroacetate?
benzyl 2-acetamido-2,2-dichloroacetate has a molecular weight of 276.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetamido-2,2-dichloroacetate is sourced from PubChem (CID 146409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).