tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C36H46BrN5O5 — CID 156710328

About tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710328) has the molecular formula C36H46BrN5O5 and a molecular weight of 708.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 156710328
• Molecular Formula: C36H46BrN5O5
• Molecular Weight: 708.70 g/mol
• Exact Mass: 707.27
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cc(C#N)cc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)c2)CC1
• InChI: InChI=1S/C36H46BrN5O5/c1-35(2,3)47-34(45)40-17-15-39(16-18-40)33(44)36(4,5)46-31-20-26(22-38)19-30(21-31)41-14-6-7-27(24-41)32(43)42(29-12-13-29)23-25-8-10-28(37)11-9-25/h8-11,19-21,27,29H,6-7,12-18,23-24H2,1-5H3/t27-/m1/s1
• InChIKey: TZCHXJBXTMUJKL-HHHXNRCGSA-N
• XLogP: 5.97
• TPSA: 106.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710328) is tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cc(C#N)cc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is TZCHXJBXTMUJKL-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H46BrN5O5/c1-35(2,3)47-34(45)40-17-15-39(16-18-40)33(44)36(4,5)46-31-20-26(22-38)19-30(21-31)41-14-6-7-27(24-41)32(43)42(29-12-13-29)23-25-8-10-28(37)11-9-25/h8-11,19-21,27,29H,6-7,12-18,23-24H2,1-5H3/t27-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 708.70 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).