ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate

C12H17ClN2O4 — CID 18607763

IUPACethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(=O)CCl)c1c(C)noc1C
InChIInChI=1S/C12H17ClN2O4/c1-5-18-12(17)8(3)15(10(16)6-13)11-7(2)14-19-9(11)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyKWZLZEXWQQBDGC-QMMMGPOBSA-N
MW288.73 g/mol
LogP1.81
Rot. Bonds5

About ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate

ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate (PubChem CID 18607763) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate
PubChem CID18607763
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Nameethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(=O)CCl)c1c(C)noc1C
InChIInChI=1S/C12H17ClN2O4/c1-5-18-12(17)8(3)15(10(16)6-13)11-7(2)14-19-9(11)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyKWZLZEXWQQBDGC-QMMMGPOBSA-N
XLogP1.81
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate (CID 18607763) is ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate is CCOC(=O)[C@H](C)N(C(=O)CCl)c1c(C)noc1C.
What is the InChIKey of ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate?
The InChIKey is KWZLZEXWQQBDGC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-5-18-12(17)8(3)15(10(16)6-13)11-7(2)14-19-9(11)4/h8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate?
ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate has a molecular weight of 288.73 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-chloroacetyl)-(3,5-dimethyl-1,2-oxazol-4-yl)amino]propanoate is sourced from PubChem (CID 18607763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).