tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate

C18H23ClN4O3 — CID 163302151

IUPACtert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc1nc(Cl)cn2nccc12
InChIInChI=1S/C18H23ClN4O3/c1-17(2,3)26-16(24)22-8-6-11-13(22)9-18(11,4)25-15-12-5-7-20-23(12)10-14(19)21-15/h5,7,10-11,13H,6,8-9H2,1-4H3/t11-,13-,18+/m1/s1
InChIKeyQBSLVOXJKMWSJR-BVRBVLIYSA-N
MW378.86 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 163302151) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID163302151
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nametert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc1nc(Cl)cn2nccc12
InChIInChI=1S/C18H23ClN4O3/c1-17(2,3)26-16(24)22-8-6-11-13(22)9-18(11,4)25-15-12-5-7-20-23(12)10-14(19)21-15/h5,7,10-11,13H,6,8-9H2,1-4H3/t11-,13-,18+/m1/s1
InChIKeyQBSLVOXJKMWSJR-BVRBVLIYSA-N
XLogP3.55
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301591
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane
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tert-butyl 4-[4-[1-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]oxypyrazolo[1,5-a]pyrazin-6-yl]pyrazole-1-carboxylate
CID 163302104
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
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tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 163302151) is tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc1nc(Cl)cn2nccc12.
What is the InChIKey of tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QBSLVOXJKMWSJR-BVRBVLIYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-17(2,3)26-16(24)22-8-6-11-13(22)9-18(11,4)25-15-12-5-7-20-23(12)10-14(19)21-15/h5,7,10-11,13H,6,8-9H2,1-4H3/t11-,13-,18+/m1/s1.
What are the key properties of tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 163302151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).