diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate

C22H29N3O5 — CID 7832466

IUPACdiethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)/C(=N\Nc2ccccc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(27)17-18(24-23-15-11-7-5-8-12-15)20(26)25(16-13-9-6-10-14-16)19(17)22(28)30-4-2/h5,7-8,11-12,16-17,19,23H,3-4,6,9-10,13-14H2,1-2H3/b24-18+/t17-,19-/m0/s1
InChIKeySMOAHKZRNLEGLU-ZKQNKQRDSA-N
MW415.49 g/mol
LogP2.74
Rot. Bonds7

About diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate

diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate (PubChem CID 7832466) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
PubChem CID7832466
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namediethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)/C(=N\Nc2ccccc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(27)17-18(24-23-15-11-7-5-8-12-15)20(26)25(16-13-9-6-10-14-16)19(17)22(28)30-4-2/h5,7-8,11-12,16-17,19,23H,3-4,6,9-10,13-14H2,1-2H3/b24-18+/t17-,19-/m0/s1
InChIKeySMOAHKZRNLEGLU-ZKQNKQRDSA-N
XLogP2.74
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate
CID 5391330
ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
CID 122397231
trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
CID 26475706
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
(3S,4E)-N,1-dicyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxamide
CID 7921972
ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 101340670
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
diethyl 1-cyclohexyl-5-oxo-4-(trimethylsilylamino)-2H-pyrrole-2,3-dicarboxylate
CID 91742541
ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate
CID 98513156
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
CID 23309396
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate (CID 7832466) is diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)/C(=N\Nc2ccccc2)C(=O)N1C1CCCCC1.
What is the InChIKey of diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate?
The InChIKey is SMOAHKZRNLEGLU-ZKQNKQRDSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-29-21(27)17-18(24-23-15-11-7-5-8-12-15)20(26)25(16-13-9-6-10-14-16)19(17)22(28)30-4-2/h5,7-8,11-12,16-17,19,23H,3-4,6,9-10,13-14H2,1-2H3/b24-18+/t17-,19-/m0/s1.
What are the key properties of diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate?
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate is sourced from PubChem (CID 7832466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).