[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate

C15H19N3O6 — CID 7990358

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC[C@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1
InChIInChI=1S/C15H19N3O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8,16H2,1-2H3/t9-,10-/m0/s1
InChIKeyAMOLNLYBDSLFKO-UWVGGRQHSA-N
MW337.33 g/mol
LogP0.97
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990358) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990358
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC[C@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1
InChIInChI=1S/C15H19N3O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8,16H2,1-2H3/t9-,10-/m0/s1
InChIKeyAMOLNLYBDSLFKO-UWVGGRQHSA-N
XLogP0.97
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509056
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837351
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] naphthalene-1-carboxylate
CID 4202152

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990358) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate is C[C@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is AMOLNLYBDSLFKO-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(18(21)22)3-4-13(12)16/h3-5,9-10H,6-8,16H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 337.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).