tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C35H47BrN4O5 — CID 156710360

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

tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710360) has the molecular formula C35H47BrN4O5 and a molecular weight of 683.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 156710360
• Molecular Formula: C35H47BrN4O5
• Molecular Weight: 683.69 g/mol
• Exact Mass: 682.27
• IUPAC Name: tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)c2)CC1
• InChI: InChI=1S/C35H47BrN4O5/c1-34(2,3)45-33(43)38-20-18-37(19-21-38)32(42)35(4,5)44-30-10-6-9-29(22-30)39-17-7-8-26(24-39)31(41)40(28-15-16-28)23-25-11-13-27(36)14-12-25/h6,9-14,22,26,28H,7-8,15-21,23-24H2,1-5H3/t26-/m0/s1
• InChIKey: XUKZGAGFCINFGM-SANMLTNESA-N
• XLogP: 6.09
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710360) is tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)c2)CC1.

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

The InChIKey is XUKZGAGFCINFGM-SANMLTNESA-N. The full InChI is InChI=1S/C35H47BrN4O5/c1-34(2,3)45-33(43)38-20-18-37(19-21-38)32(42)35(4,5)44-30-10-6-9-29(22-30)39-17-7-8-26(24-39)31(41)40(28-15-16-28)23-25-11-13-27(36)14-12-25/h6,9-14,22,26,28H,7-8,15-21,23-24H2,1-5H3/t26-/m0/s1.

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

tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 683.69 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).