[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone

C13H16N2O4 — CID 40622070

IUPAC[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1COC[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-9-7-19-8-10(2)14(9)13(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyDSUWRQWNKQKTIN-UWVGGRQHSA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds2

About [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone

[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone (PubChem CID 40622070) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
PubChem CID40622070
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1COC[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-9-7-19-8-10(2)14(9)13(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyDSUWRQWNKQKTIN-UWVGGRQHSA-N
XLogP1.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]benzoic acid
CID 118918329
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 5217331
[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 11913502
(3,5-dimethylmorpholin-4-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 110292329
(3,4-dichlorophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
CID 110292311
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432382
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
CID 98476819
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone (CID 40622070) is [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone is C[C@H]1COC[C@H](C)N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone?
The InChIKey is DSUWRQWNKQKTIN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-7-19-8-10(2)14(9)13(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone?
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 40622070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).