methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate

C12H13Cl2NO4 — CID 15562203

IUPACmethyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)(OC)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO4/c1-18-11(17)12(19-2,10(13)14)15-9(16)8-6-4-3-5-7-8/h3-7,10H,1-2H3,(H,15,16)
InChIKeySVVDGNBVYMVNID-UHFFFAOYSA-N
MW306.15 g/mol
LogP1.74
Rot. Bonds5

About methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate

methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate (PubChem CID 15562203) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
PubChem CID15562203
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Namemethyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)(OC)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO4/c1-18-11(17)12(19-2,10(13)14)15-9(16)8-6-4-3-5-7-8/h3-7,10H,1-2H3,(H,15,16)
InChIKeySVVDGNBVYMVNID-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate?
The IUPAC name of methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate (CID 15562203) is methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate.
What is the SMILES notation for methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate?
The canonical SMILES for methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate is COC(=O)C(NC(=O)c1ccccc1)(OC)C(Cl)Cl.
What is the InChIKey of methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate?
The InChIKey is SVVDGNBVYMVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-18-11(17)12(19-2,10(13)14)15-9(16)8-6-4-3-5-7-8/h3-7,10H,1-2H3,(H,15,16).
What are the key properties of methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate?
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate has a molecular weight of 306.15 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate is sourced from PubChem (CID 15562203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).