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

C23H30N2O3 — CID 162455388

IUPACtrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(CCc2cccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O3/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,11-14,16H2,1-3H3/t19-,20+,23?/m1/s1
InChIKeySBSKHQVKEYKJKT-ZCQKWSGTSA-N
MW382.50 g/mol
LogP4.07
Rot. Bonds5

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

trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate (PubChem CID 162455388) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate
PubChem CID162455388
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nametrans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(CCc2cccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O3/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,11-14,16H2,1-3H3/t19-,20+,23?/m1/s1
InChIKeySBSKHQVKEYKJKT-ZCQKWSGTSA-N
XLogP4.07
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
CID 150501155
trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate
CID 146290898
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
3-amino-2,2-dimethyl-N-(pyridazin-3-ylmethyl)-3-sulfanylidenepropanamide
CID 106896266
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl N-[3-methyl-2-[(pyridazin-3-ylmethylamino)methyl]butyl]carbamate
CID 107442905

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate (CID 162455388) is trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(O)(CCc2cccnn2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate?
The InChIKey is SBSKHQVKEYKJKT-ZCQKWSGTSA-N. The full InChI is InChI=1S/C23H30N2O3/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,11-14,16H2,1-3H3/t19-,20+,23?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.07, 5 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-ylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 162455388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).