[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C17H23N3O7 — CID 7989965

IUPAC[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)C[C@@H](C)O1
InChIInChI=1S/C17H23N3O7/c1-11-8-19(9-12(2)27-11)16(22)10-26-17(23)14-7-13(20(24)25)3-4-15(14)18-5-6-21/h3-4,7,11-12,18,21H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyKULWDRUAIQWUJJ-VXGBXAGGSA-N
MW381.39 g/mol
LogP0.79
Rot. Bonds7

About [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7989965) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7989965
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)C[C@@H](C)O1
InChIInChI=1S/C17H23N3O7/c1-11-8-19(9-12(2)27-11)16(22)10-26-17(23)14-7-13(20(24)25)3-4-15(14)18-5-6-21/h3-4,7,11-12,18,21H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyKULWDRUAIQWUJJ-VXGBXAGGSA-N
XLogP0.79
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
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'}

Analyze [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate with MolForge

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Related Compounds

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603315
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18276180
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7989965) is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is C[C@@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)C[C@@H](C)O1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is KULWDRUAIQWUJJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-11-8-19(9-12(2)27-11)16(22)10-26-17(23)14-7-13(20(24)25)3-4-15(14)18-5-6-21/h3-4,7,11-12,18,21H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7989965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).