3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C17H20N2O8 — CID 2617878

IUPAC3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O8/c1-10-7-18(8-11(2)27-10)15(20)9-26-17(22)13-4-12(16(21)25-3)5-14(6-13)19(23)24/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
InChIKeyGPSXZBVSVCNSSM-PHIMTYICSA-N
MW380.35 g/mol
LogP1.17
Rot. Bonds5

About 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2617878) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2617878
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O8/c1-10-7-18(8-11(2)27-10)15(20)9-26-17(22)13-4-12(16(21)25-3)5-14(6-13)19(23)24/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
InChIKeyGPSXZBVSVCNSSM-PHIMTYICSA-N
XLogP1.17
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.17
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

4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523608
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518383
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 2617878) is 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is GPSXZBVSVCNSSM-PHIMTYICSA-N. The full InChI is InChI=1S/C17H20N2O8/c1-10-7-18(8-11(2)27-10)15(20)9-26-17(22)13-4-12(16(21)25-3)5-14(6-13)19(23)24/h4-6,10-11H,7-9H2,1-3H3/t10-,11+.
What are the key properties of 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 380.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2617878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).