[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C19H17N3O7 — CID 8640746

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCN(C)C(=O)[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H17N3O7/c1-20(2)18(24)17(12-6-4-3-5-7-12)29-16(23)11-21-14-9-8-13(22(26)27)10-15(14)28-19(21)25/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyYZZIYYLOXIPYJR-QGZVFWFLSA-N
MW399.36 g/mol
LogP1.88
Rot. Bonds6

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 8640746) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID8640746
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCN(C)C(=O)[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H17N3O7/c1-20(2)18(24)17(12-6-4-3-5-7-12)29-16(23)11-21-14-9-8-13(22(26)27)10-15(14)28-19(21)25/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyYZZIYYLOXIPYJR-QGZVFWFLSA-N
XLogP1.88
TPSA124.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951777
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55374488
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 55368097
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 8640746) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is CN(C)C(=O)[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is YZZIYYLOXIPYJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-20(2)18(24)17(12-6-4-3-5-7-12)29-16(23)11-21-14-9-8-13(22(26)27)10-15(14)28-19(21)25/h3-10,17H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 399.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8640746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).