methyl 2-(3-chloropropanoylamino)acetate

C6H10ClNO3 — CID 16787366

IUPACmethyl 2-(3-chloropropanoylamino)acetate
SMILESCOC(=O)CNC(=O)CCCl
InChIInChI=1S/C6H10ClNO3/c1-11-6(10)4-8-5(9)2-3-7/h2-4H2,1H3,(H,8,9)
InChIKeyAITRNJOBTPJCBI-UHFFFAOYSA-N
MW179.60 g/mol
LogP-0.10
Rot. Bonds4

About methyl 2-(3-chloropropanoylamino)acetate

methyl 2-(3-chloropropanoylamino)acetate (PubChem CID 16787366) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is methyl 2-(3-chloropropanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloropropanoylamino)acetate
PubChem CID16787366
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Namemethyl 2-(3-chloropropanoylamino)acetate
SMILESCOC(=O)CNC(=O)CCCl
InChIInChI=1S/C6H10ClNO3/c1-11-6(10)4-8-5(9)2-3-7/h2-4H2,1H3,(H,8,9)
InChIKeyAITRNJOBTPJCBI-UHFFFAOYSA-N
XLogP-0.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 2-(3-chloropropanoylamino)acetate?
The IUPAC name of methyl 2-(3-chloropropanoylamino)acetate (CID 16787366) is methyl 2-(3-chloropropanoylamino)acetate.
What is the SMILES notation for methyl 2-(3-chloropropanoylamino)acetate?
The canonical SMILES for methyl 2-(3-chloropropanoylamino)acetate is COC(=O)CNC(=O)CCCl.
What is the InChIKey of methyl 2-(3-chloropropanoylamino)acetate?
The InChIKey is AITRNJOBTPJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-11-6(10)4-8-5(9)2-3-7/h2-4H2,1H3,(H,8,9).
What are the key properties of methyl 2-(3-chloropropanoylamino)acetate?
methyl 2-(3-chloropropanoylamino)acetate has a molecular weight of 179.60 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropropanoylamino)acetate is sourced from PubChem (CID 16787366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).