tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H26ClN5O2 — CID 172535324

IUPACtert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)nnc(N[C@@H]2CC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H26ClN5O2/c1-9-13(19)15(22-21-14(9)18)20-11-7-5-10-6-8-12(11)23(10)16(24)25-17(2,3)4/h10-12H,5-8H2,1-4H3,(H2,19,21)(H,20,22)/t10-,11-,12-/m1/s1
InChIKeyGNXPETGKGDQDHE-IJLUTSLNSA-N
MW367.88 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172535324) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172535324
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)nnc(N[C@@H]2CC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H26ClN5O2/c1-9-13(19)15(22-21-14(9)18)20-11-7-5-10-6-8-12(11)23(10)16(24)25-17(2,3)4/h10-12H,5-8H2,1-4H3,(H2,19,21)(H,20,22)/t10-,11-,12-/m1/s1
InChIKeyGNXPETGKGDQDHE-IJLUTSLNSA-N
XLogP3.36
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 71593672
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 178125027
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414630
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118156598
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
tert-butyl (1S,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (1S,2R,4S)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 161364211
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172535324) is tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Cl)nnc(N[C@@H]2CC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GNXPETGKGDQDHE-IJLUTSLNSA-N. The full InChI is InChI=1S/C17H26ClN5O2/c1-9-13(19)15(22-21-14(9)18)20-11-7-5-10-6-8-12(11)23(10)16(24)25-17(2,3)4/h10-12H,5-8H2,1-4H3,(H2,19,21)(H,20,22)/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172535324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).