methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

C13H19ClN2O4 — CID 1396165

IUPACmethyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)CCl
InChIInChI=1S/C13H19ClN2O4/c1-20-12(18)6-10-13(19)15-8-4-2-3-5-9(8)16(10)11(17)7-14/h8-10H,2-7H2,1H3,(H,15,19)/t8-,9-,10-/m0/s1
InChIKeyWMSZAZJMNQNIFY-GUBZILKMSA-N
MW302.76 g/mol
LogP0.43
Rot. Bonds3

About methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 1396165) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID1396165
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)CCl
InChIInChI=1S/C13H19ClN2O4/c1-20-12(18)6-10-13(19)15-8-4-2-3-5-9(8)16(10)11(17)7-14/h8-10H,2-7H2,1H3,(H,15,19)/t8-,9-,10-/m0/s1
InChIKeyWMSZAZJMNQNIFY-GUBZILKMSA-N
XLogP0.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 1396165) is methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is COC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)CCl.
What is the InChIKey of methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is WMSZAZJMNQNIFY-GUBZILKMSA-N. The full InChI is InChI=1S/C13H19ClN2O4/c1-20-12(18)6-10-13(19)15-8-4-2-3-5-9(8)16(10)11(17)7-14/h8-10H,2-7H2,1H3,(H,15,19)/t8-,9-,10-/m0/s1.
What are the key properties of methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 302.76 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aS,8aS)-1-(2-chloroacetyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 1396165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).