tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C20H24N4O2 — CID 86597317

IUPACtert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]21
InChIInChI=1S/C20H24N4O2/c1-20(2,3)26-19(25)24-12-15-11-23(13-17(15)24)18-10-9-16(21-22-18)14-7-5-4-6-8-14/h4-10,15,17H,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyVBIJXJBUABMBMV-RDJZCZTQSA-N
MW352.44 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 86597317) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID86597317
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Nametert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]21
InChIInChI=1S/C20H24N4O2/c1-20(2,3)26-19(25)24-12-15-11-23(13-17(15)24)18-10-9-16(21-22-18)14-7-5-4-6-8-14/h4-10,15,17H,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyVBIJXJBUABMBMV-RDJZCZTQSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 67162119
tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 91812091
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126422419
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
CID 87292824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 86597317) is tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]21.
What is the InChIKey of tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is VBIJXJBUABMBMV-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-20(2,3)26-19(25)24-12-15-11-23(13-17(15)24)18-10-9-16(21-22-18)14-7-5-4-6-8-14/h4-10,15,17H,11-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 86597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).