[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C16H20N2O6 — CID 2564865

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-7-17(8-11(2)24-10)15(19)9-23-16(20)13-5-4-6-14(12(13)3)18(21)22/h4-6,10-11H,7-9H2,1-3H3/t10-,11-/m0/s1
InChIKeySUZKQHTZNOAAIE-QWRGUYRKSA-N
MW336.34 g/mol
LogP1.70
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564865) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564865
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-7-17(8-11(2)24-10)15(19)9-23-16(20)13-5-4-6-14(12(13)3)18(21)22/h4-6,10-11H,7-9H2,1-3H3/t10-,11-/m0/s1
InChIKeySUZKQHTZNOAAIE-QWRGUYRKSA-N
XLogP1.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.70
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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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] naphthalene-1-carboxylate
CID 4202152
[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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503895
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 42988833
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470890
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7427415
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564865) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is SUZKQHTZNOAAIE-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10-7-17(8-11(2)24-10)15(19)9-23-16(20)13-5-4-6-14(12(13)3)18(21)22/h4-6,10-11H,7-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 336.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).