tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate

C27H43BrN2O6 — CID 155276130

About tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate

tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate (PubChem CID 155276130) has the molecular formula C27H43BrN2O6 and a molecular weight of 571.55 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate
• PubChem CID: 155276130
• Molecular Formula: C27H43BrN2O6
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.23
• IUPAC Name: tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C(c1ccc(Br)cc1NC1CCN(C(=O)OC(C)(C)C)CC1)C(O)OC(C)(C)C
• InChI: InChI=1S/C27H43BrN2O6/c1-25(2,3)34-22(31)21(23(32)35-26(4,5)6)19-11-10-17(28)16-20(19)29-18-12-14-30(15-13-18)24(33)36-27(7,8)9/h10-11,16,18,21-22,29,31H,12-15H2,1-9H3
• InChIKey: XATFAJFRKZTRHO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate (CID 155276130) is tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)C(c1ccc(Br)cc1NC1CCN(C(=O)OC(C)(C)C)CC1)C(O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate?

The InChIKey is XATFAJFRKZTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BrN2O6/c1-25(2,3)34-22(31)21(23(32)35-26(4,5)6)19-11-10-17(28)16-20(19)29-18-12-14-30(15-13-18)24(33)36-27(7,8)9/h10-11,16,18,21-22,29,31H,12-15H2,1-9H3.

What are the key properties of tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate?

tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate has a molecular weight of 571.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 155276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).