[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C16H20N2O6S — CID 7132314

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@H]1CN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O6S/c1-11-7-17(8-12(2)24-11)15(19)9-23-16(20)10-25-14-5-3-13(4-6-14)18(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyTYGAPQIFISWOQR-RYUDHWBXSA-N
MW368.41 g/mol
LogP1.87
Rot. Bonds6

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132314) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132314
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@H]1CN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O6S/c1-11-7-17(8-12(2)24-11)15(19)9-23-16(20)10-25-14-5-3-13(4-6-14)18(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyTYGAPQIFISWOQR-RYUDHWBXSA-N
XLogP1.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642798
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
[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-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7702097
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132314) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is C[C@H]1CN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is TYGAPQIFISWOQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-11-7-17(8-12(2)24-11)15(19)9-23-16(20)10-25-14-5-3-13(4-6-14)18(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 368.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 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-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).