benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

C35H43FN4O5 — CID 178144882

About benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate (PubChem CID 178144882) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 178144882
• Molecular Formula: C35H43FN4O5
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.32
• IUPAC Name: benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate
• SMILES: Cc1c2c(nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)-c1c(F)cccc1OC21CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C35H43FN4O5/c1-23-29-30(37-40(23)25-15-18-39(34(5,6)21-25)32(42)45-33(2,3)4)28-26(36)13-10-14-27(28)44-35(29)16-19-38(20-17-35)31(41)43-22-24-11-8-7-9-12-24/h7-14,25H,15-22H2,1-6H3
• InChIKey: BZRVCBATQUUQNX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate (CID 178144882) is benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate is Cc1c2c(nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)-c1c(F)cccc1OC21CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?

The InChIKey is BZRVCBATQUUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-23-29-30(37-40(23)25-15-18-39(34(5,6)21-25)32(42)45-33(2,3)4)28-26(36)13-10-14-27(28)44-35(29)16-19-38(20-17-35)31(41)43-22-24-11-8-7-9-12-24/h7-14,25H,15-22H2,1-6H3.

What are the key properties of benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate?

benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 618.75 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178144882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).