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

C23H35BN4O5 — CID 163301591

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(B3OC(C)(C)C(C)(C)O3)cn3nccc23)CC1
InChIInChI=1S/C23H35BN4O5/c1-21(2,3)31-20(29)27-13-8-9-16(11-14-27)30-19-17-10-12-25-28(17)15-18(26-19)24-32-22(4,5)23(6,7)33-24/h10,12,15-16H,8-9,11,13-14H2,1-7H3/t16-/m1/s1
InChIKeyKOBPZLKGOHTVNO-MRXNPFEDSA-N
MW458.37 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 163301591) has the molecular formula C23H35BN4O5 and a molecular weight of 458.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163301591
Molecular FormulaC23H35BN4O5
Molecular Weight458.37 g/mol
Exact Mass458.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(B3OC(C)(C)C(C)(C)O3)cn3nccc23)CC1
InChIInChI=1S/C23H35BN4O5/c1-21(2,3)31-20(29)27-13-8-9-16(11-14-27)30-19-17-10-12-25-28(17)15-18(26-19)24-32-22(4,5)23(6,7)33-24/h10,12,15-16H,8-9,11,13-14H2,1-7H3/t16-/m1/s1
InChIKeyKOBPZLKGOHTVNO-MRXNPFEDSA-N
XLogP3.20
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
CID 163302274
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301962
1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301764
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301459
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc(B3OC(C)(C)C(C)(C)O3)cn3nccc23)CC1.
What is the InChIKey of 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?
The InChIKey is KOBPZLKGOHTVNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H35BN4O5/c1-21(2,3)31-20(29)27-13-8-9-16(11-14-27)30-19-17-10-12-25-28(17)15-18(26-19)24-32-22(4,5)23(6,7)33-24/h10,12,15-16H,8-9,11,13-14H2,1-7H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163301591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).