methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate

C6H8ClNO4 — CID 54412593

IUPACmethyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)Cl
InChIInChI=1S/C6H8ClNO4/c1-8(6(7)11)4(9)3-5(10)12-2/h3H2,1-2H3
InChIKeyVVEFYUKRYQRAQY-UHFFFAOYSA-N
MW193.59 g/mol
LogP0.37
Rot. Bonds2

About methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate

methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate (PubChem CID 54412593) has the molecular formula C6H8ClNO4 and a molecular weight of 193.59 g/mol. Its IUPAC name is methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate
PubChem CID54412593
Molecular FormulaC6H8ClNO4
Molecular Weight193.59 g/mol
Exact Mass193.01
IUPAC Namemethyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)Cl
InChIInChI=1S/C6H8ClNO4/c1-8(6(7)11)4(9)3-5(10)12-2/h3H2,1-2H3
InChIKeyVVEFYUKRYQRAQY-UHFFFAOYSA-N
XLogP0.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.59
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(dimethylcarbamoyl)acetate
CID 11679835
Methyl 3-[acetyl(methyl)amino]-3-oxopropanoate
CID 59016438
(3-Methoxy-3-oxopropanoyl)-methylcarbamic acid
CID 21444809
Ethyl 3-[acetyl(methyl)amino]-3-oxopropanoate
CID 60195323
Methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate
CID 91621076

Frequently Asked Questions

What is the IUPAC name of methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate (CID 54412593) is methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)C(=O)Cl.
What is the InChIKey of methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate?
The InChIKey is VVEFYUKRYQRAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO4/c1-8(6(7)11)4(9)3-5(10)12-2/h3H2,1-2H3.
What are the key properties of methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate?
methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate has a molecular weight of 193.59 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[carbonochloridoyl(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 54412593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).