2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate

C21H27N3O4 — CID 98761619

IUPAC2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCC(C)COC(=O)[C@@H]1/C(=N\NC(=O)CC#N)C[C@@](C)(O)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)13-28-20(26)19-16(15-7-5-4-6-8-15)11-21(3,27)12-17(19)23-24-18(25)9-10-22/h4-8,14,16,19,27H,9,11-13H2,1-3H3,(H,24,25)/b23-17-/t16-,19+,21+/m1/s1
InChIKeyCIPFSKNBWXNURT-NQGYXFQASA-N
MW385.46 g/mol
LogP2.52
Rot. Bonds6

About 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate

2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate (PubChem CID 98761619) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
PubChem CID98761619
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCC(C)COC(=O)[C@@H]1/C(=N\NC(=O)CC#N)C[C@@](C)(O)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)13-28-20(26)19-16(15-7-5-4-6-8-15)11-21(3,27)12-17(19)23-24-18(25)9-10-22/h4-8,14,16,19,27H,9,11-13H2,1-3H3,(H,24,25)/b23-17-/t16-,19+,21+/m1/s1
InChIKeyCIPFSKNBWXNURT-NQGYXFQASA-N
XLogP2.52
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98084528
methyl 4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 71830963
methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98589028
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CID 46949060
2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
CID 95166590
2-cyano-N-[(E)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]acetamide
CID 11499450
2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide
CID 7188891
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
2-cyano-N-[1-(4-phenoxyphenyl)ethylideneamino]acetamide
CID 5171584
3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
CID 86694682
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179
bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7408058

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate (CID 98761619) is 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate is CC(C)COC(=O)[C@@H]1/C(=N\NC(=O)CC#N)C[C@@](C)(O)C[C@@H]1c1ccccc1.
What is the InChIKey of 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The InChIKey is CIPFSKNBWXNURT-NQGYXFQASA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)13-28-20(26)19-16(15-7-5-4-6-8-15)11-21(3,27)12-17(19)23-24-18(25)9-10-22/h4-8,14,16,19,27H,9,11-13H2,1-3H3,(H,24,25)/b23-17-/t16-,19+,21+/m1/s1.
What are the key properties of 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 98761619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).