tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C21H32BrN5O3 — CID 167265119

IUPACtert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C21H32BrN5O3/c1-13-18(22)19(26-12-16-10-17(26)11-25(16)14(2)28)23-27(13)15-6-8-24(9-7-15)20(29)30-21(3,4)5/h15-17H,6-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyZDLHSWGGUKVGNM-IRXDYDNUSA-N
MW482.42 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265119) has the molecular formula C21H32BrN5O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167265119
Molecular FormulaC21H32BrN5O3
Molecular Weight482.42 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C21H32BrN5O3/c1-13-18(22)19(26-12-16-10-17(26)11-25(16)14(2)28)23-27(13)15-6-8-24(9-7-15)20(29)30-21(3,4)5/h15-17H,6-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyZDLHSWGGUKVGNM-IRXDYDNUSA-N
XLogP3.34
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
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tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167265119) is tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is CC(=O)N1C[C@@H]2C[C@H]1CN2c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br.
What is the InChIKey of tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZDLHSWGGUKVGNM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32BrN5O3/c1-13-18(22)19(26-12-16-10-17(26)11-25(16)14(2)28)23-27(13)15-6-8-24(9-7-15)20(29)30-21(3,4)5/h15-17H,6-12H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 482.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).