ethyl 2-[(2-chloroacetyl)amino]propanoate

C7H12ClNO3 — CID 13059636

IUPACethyl 2-[(2-chloroacetyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCl
InChIInChI=1S/C7H12ClNO3/c1-3-12-7(11)5(2)9-6(10)4-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyVCQDLEOMZPPOFE-UHFFFAOYSA-N
MW193.63 g/mol
LogP0.29
Rot. Bonds4

About ethyl 2-[(2-chloroacetyl)amino]propanoate

ethyl 2-[(2-chloroacetyl)amino]propanoate (PubChem CID 13059636) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]propanoate
PubChem CID13059636
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCl
InChIInChI=1S/C7H12ClNO3/c1-3-12-7(11)5(2)9-6(10)4-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyVCQDLEOMZPPOFE-UHFFFAOYSA-N
XLogP0.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.29
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 ethyl 2-[(2-chloroacetyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]propanoate (CID 13059636) is ethyl 2-[(2-chloroacetyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]propanoate is CCOC(=O)C(C)NC(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]propanoate?
The InChIKey is VCQDLEOMZPPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-3-12-7(11)5(2)9-6(10)4-8/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]propanoate?
ethyl 2-[(2-chloroacetyl)amino]propanoate has a molecular weight of 193.63 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]propanoate is sourced from PubChem (CID 13059636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).