diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate

C25H28N2O7 — CID 40962090

IUPACdiethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O7/c1-4-33-23(28)21-19(26-17-11-7-6-8-12-17)15-25(3,30)22(24(29)34-5-2)20(21)16-10-9-13-18(14-16)27(31)32/h6-14,20,22,26,30H,4-5,15H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyCWBFOZNZYALHJC-NIRIFSCTSA-N
MW468.51 g/mol
LogP3.94
Rot. Bonds8

About diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate

diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate (PubChem CID 40962090) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
PubChem CID40962090
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namediethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O7/c1-4-33-23(28)21-19(26-17-11-7-6-8-12-17)15-25(3,30)22(24(29)34-5-2)20(21)16-10-9-13-18(14-16)27(31)32/h6-14,20,22,26,30H,4-5,15H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyCWBFOZNZYALHJC-NIRIFSCTSA-N
XLogP3.94
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 71470887
benzyl (4R,5R,6S)-6-hydroxy-6-methyl-4-(3-nitrophenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124776135
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 69492439
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate (CID 40962090) is diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is CWBFOZNZYALHJC-NIRIFSCTSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-4-33-23(28)21-19(26-17-11-7-6-8-12-17)15-25(3,30)22(24(29)34-5-2)20(21)16-10-9-13-18(14-16)27(31)32/h6-14,20,22,26,30H,4-5,15H2,1-3H3/t20-,22+,25+/m0/s1.
What are the key properties of diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate?
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 40962090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).