cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C21H29N3O2 — CID 129067883

About cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 129067883) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

• Compound Name: cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• PubChem CID: 129067883
• Molecular Formula: C21H29N3O2
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.23
• IUPAC Name: cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• SMILES: O=C(OCC1CCC1)N1CC[C@H]2CC1c1cc(N3CCNCC3)ccc12
• InChI: InChI=1S/C21H29N3O2/c25-21(26-14-15-2-1-3-15)24-9-6-16-12-20(24)19-13-17(4-5-18(16)19)23-10-7-22-8-11-23/h4-5,13,15-16,20,22H,1-3,6-12,14H2/t16-,20?/m0/s1
• InChIKey: KTRZYOYRERFDEA-DJZRFWRSSA-N
• XLogP: 3.27
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 129067883) is cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCC1CCC1)N1CC[C@H]2CC1c1cc(N3CCNCC3)ccc12.

What is the InChIKey of cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is KTRZYOYRERFDEA-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-21(26-14-15-2-1-3-15)24-9-6-16-12-20(24)19-13-17(4-5-18(16)19)23-10-7-22-8-11-23/h4-5,13,15-16,20,22H,1-3,6-12,14H2/t16-,20?/m0/s1.

What are the key properties of cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 129067883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).