tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate

C32H45NO4S — CID 130239629

About tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 130239629) has the molecular formula C32H45NO4S and a molecular weight of 539.78 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate
• PubChem CID: 130239629
• Molecular Formula: C32H45NO4S
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate
• SMILES: CC1(C)CCc2sc(-c3ccccc3CC3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)OC(C)(C)C)c2C1
• InChI: InChI=1S/C32H45NO4S/c1-30(2,3)36-28(34)26-24-20-32(7,8)16-13-25(24)38-27(26)23-12-10-9-11-22(23)19-21-14-17-33(18-15-21)29(35)37-31(4,5)6/h9-12,21H,13-20H2,1-8H3
• InChIKey: OXLPBTNPEJEUTE-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate (CID 130239629) is tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate is CC1(C)CCc2sc(-c3ccccc3CC3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)OC(C)(C)C)c2C1.

What is the InChIKey of tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate?

The InChIKey is OXLPBTNPEJEUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4S/c1-30(2,3)36-28(34)26-24-20-32(7,8)16-13-25(24)38-27(26)23-12-10-9-11-22(23)19-21-14-17-33(18-15-21)29(35)37-31(4,5)6/h9-12,21H,13-20H2,1-8H3.

What are the key properties of tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 539.78 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130239629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).