tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate

C21H26ClN3O2 — CID 150940999

IUPACtert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(Cl)(c2ccccc2)c2cccnn2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-20(2,3)27-19(26)25-14-11-17(12-15-25)21(22,16-8-5-4-6-9-16)18-10-7-13-23-24-18/h4-10,13,17H,11-12,14-15H2,1-3H3
InChIKeyLIAXYPNRVCXUAG-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate (PubChem CID 150940999) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate
PubChem CID150940999
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(Cl)(c2ccccc2)c2cccnn2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-20(2,3)27-19(26)25-14-11-17(12-15-25)21(22,16-8-5-4-6-9-16)18-10-7-13-23-24-18/h4-10,13,17H,11-12,14-15H2,1-3H3
InChIKeyLIAXYPNRVCXUAG-UHFFFAOYSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 58591086
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate (CID 150940999) is tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(Cl)(c2ccccc2)c2cccnn2)CC1.
What is the InChIKey of tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate?
The InChIKey is LIAXYPNRVCXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-20(2,3)27-19(26)25-14-11-17(12-15-25)21(22,16-8-5-4-6-9-16)18-10-7-13-23-24-18/h4-10,13,17H,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 150940999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).