4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

C17H21N3O6 — CID 39996182

IUPAC4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC[C@H]1CO[C@@H](C)CN1C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O6/c1-3-12-9-25-11(2)7-18(12)16(21)8-19-14-6-13(20(23)24)4-5-15(14)26-10-17(19)22/h4-6,11-12H,3,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRPTKVGMDZKVWFR-RYUDHWBXSA-N
MW363.37 g/mol
LogP1.35
Rot. Bonds4

About 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 39996182) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID39996182
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC[C@H]1CO[C@@H](C)CN1C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O6/c1-3-12-9-25-11(2)7-18(12)16(21)8-19-14-6-13(20(23)24)4-5-15(14)26-10-17(19)22/h4-6,11-12H,3,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRPTKVGMDZKVWFR-RYUDHWBXSA-N
XLogP1.35
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (CID 39996182) is 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is CC[C@H]1CO[C@@H](C)CN1C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is RPTKVGMDZKVWFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-12-9-25-11(2)7-18(12)16(21)8-19-14-6-13(20(23)24)4-5-15(14)26-10-17(19)22/h4-6,11-12H,3,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 363.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 39996182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).