trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate

C23H26N2O3 — CID 150501155

IUPACtrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-22(2,3)28-21(26)19-12-14-23(27,13-11-18-10-7-15-24-25-18)16-20(19)17-8-5-4-6-9-17/h4-10,15,19-20,27H,12,14,16H2,1-3H3/t19-,20+,23?/m1/s1
InChIKeyHXVQGVHBNWMCPC-ZCQKWSGTSA-N
MW378.47 g/mol
LogP3.48
Rot. Bonds2

About trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate (PubChem CID 150501155) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
PubChem CID150501155
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-22(2,3)28-21(26)19-12-14-23(27,13-11-18-10-7-15-24-25-18)16-20(19)17-8-5-4-6-9-17/h4-10,15,19-20,27H,12,14,16H2,1-3H3/t19-,20+,23?/m1/s1
InChIKeyHXVQGVHBNWMCPC-ZCQKWSGTSA-N
XLogP3.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate (CID 150501155) is trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccnn2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate?
The InChIKey is HXVQGVHBNWMCPC-ZCQKWSGTSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-22(2,3)28-21(26)19-12-14-23(27,13-11-18-10-7-15-24-25-18)16-20(19)17-8-5-4-6-9-17/h4-10,15,19-20,27H,12,14,16H2,1-3H3/t19-,20+,23?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 150501155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).