trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate

C25H30N2O3 — CID 146290898

IUPACtrans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate
SMILESCOC1(C#Cc2nnccc2C)CC[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c1-18-13-16-26-27-22(18)12-15-25(29-5)14-11-20(23(28)30-24(2,3)4)21(17-25)19-9-7-6-8-10-19/h6-10,13,16,20-21H,11,14,17H2,1-5H3/t20-,21+,25?/m1/s1
InChIKeyZCHQRKKIRUWGCB-GJAAFAAWSA-N
MW406.53 g/mol
LogP4.45
Rot. Bonds3

About trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate (PubChem CID 146290898) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate
PubChem CID146290898
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nametrans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate
SMILESCOC1(C#Cc2nnccc2C)CC[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c1-18-13-16-26-27-22(18)12-15-25(29-5)14-11-20(23(28)30-24(2,3)4)21(17-25)19-9-7-6-8-10-19/h6-10,13,16,20-21H,11,14,17H2,1-5H3/t20-,21+,25?/m1/s1
InChIKeyZCHQRKKIRUWGCB-GJAAFAAWSA-N
XLogP4.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid
CID 146290845
trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethyl)cyclohexane-1-carboxylate
CID 162455388
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
CID 166652459

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate (CID 146290898) is trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate is COC1(C#Cc2nnccc2C)CC[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate?
The InChIKey is ZCHQRKKIRUWGCB-GJAAFAAWSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-13-16-26-27-22(18)12-15-25(29-5)14-11-20(23(28)30-24(2,3)4)21(17-25)19-9-7-6-8-10-19/h6-10,13,16,20-21H,11,14,17H2,1-5H3/t20-,21+,25?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 146290898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).