(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde

C20H22N2O4 — CID 102598308

IUPAC(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde
SMILESCC[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N(C=O)[C@H]1O
InChIInChI=1S/C20H22N2O4/c1-2-16-17(14-9-5-3-6-10-14)19(22(25)26)18(21(13-23)20(16)24)15-11-7-4-8-12-15/h3-13,16-20,24H,2H2,1H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyZKXXSXVFWLTDIU-UEDWAMCQSA-N
MW354.41 g/mol
LogP2.97
Rot. Bonds5

About (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde

(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde (PubChem CID 102598308) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde
PubChem CID102598308
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde
SMILESCC[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N(C=O)[C@H]1O
InChIInChI=1S/C20H22N2O4/c1-2-16-17(14-9-5-3-6-10-14)19(22(25)26)18(21(13-23)20(16)24)15-11-7-4-8-12-15/h3-13,16-20,24H,2H2,1H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyZKXXSXVFWLTDIU-UEDWAMCQSA-N
XLogP2.97
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
CID 10037741
ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 56694859
methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
CID 59052775
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
CID 10764793
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 40904619
(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
CID 135054958

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde?
The IUPAC name of (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde (CID 102598308) is (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde is CC[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N(C=O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde?
The InChIKey is ZKXXSXVFWLTDIU-UEDWAMCQSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-16-17(14-9-5-3-6-10-14)19(22(25)26)18(21(13-23)20(16)24)15-11-7-4-8-12-15/h3-13,16-20,24H,2H2,1H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde?
(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde has a molecular weight of 354.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde is sourced from PubChem (CID 102598308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).