[4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

C38H66B2Cl2N6O5 — CID 158420188

About [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

[4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (PubChem CID 158420188) has the molecular formula C38H66B2Cl2N6O5 and a molecular weight of 779.51 g/mol. Its IUPAC name is [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
• PubChem CID: 158420188
• Molecular Formula: C38H66B2Cl2N6O5
• Molecular Weight: 779.51 g/mol
• Exact Mass: 778.47
• IUPAC Name: [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(OC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/C22H34BCl2N3O3.C16H32BN3O2/c1-22(2,3)20-15-26(14-16-5-6-18(24)19(25)13-16)11-12-28(20)21(29)31-17-7-9-27(10-8-17)23(4)30;1-16(2,3)14-12-18-7-10-20(14)15(21)11-13-5-8-19(9-6-13)17(4)22/h5-6,13,17,20,30H,7-12,14-15H2,1-4H3;13-14,18,22H,5-12H2,1-4H3/t20-;14-/m11/s1
• InChIKey: HAJXNRTWTDYCPQ-VVMLIRAMSA-N
• XLogP: 5.28
• TPSA: 112.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?

The IUPAC name of [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (CID 158420188) is [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(OC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2C(C)(C)C)CC1.

What is the InChIKey of [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?

The InChIKey is HAJXNRTWTDYCPQ-VVMLIRAMSA-N. The full InChI is InChI=1S/C22H34BCl2N3O3.C16H32BN3O2/c1-22(2,3)20-15-26(14-16-5-6-18(24)19(25)13-16)11-12-28(20)21(29)31-17-7-9-27(10-8-17)23(4)30;1-16(2,3)14-12-18-7-10-20(14)15(21)11-13-5-8-19(9-6-13)17(4)22/h5-6,13,17,20,30H,7-12,14-15H2,1-4H3;13-14,18,22H,5-12H2,1-4H3/t20-;14-/m11/s1.

What are the key properties of [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?

[4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 779.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 158420188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).