tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate

C27H44N4O7 — CID 89092355

About tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate (PubChem CID 89092355) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate
• PubChem CID: 89092355
• Molecular Formula: C27H44N4O7
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.32
• IUPAC Name: tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OCC(NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H44N4O7/c1-25(2,3)36-17-21(23(33)37-26(4,5)6)28-22(32)19-16-18(10-11-20(19)29-35)30-12-14-31(15-13-30)24(34)38-27(7,8)9/h10-11,16,21,29,35H,12-15,17H2,1-9H3,(H,28,32)
• InChIKey: NCUSSJSTIDGNIW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate (CID 89092355) is tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate is CC(C)(C)OCC(NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NO)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate?

The InChIKey is NCUSSJSTIDGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-25(2,3)36-17-21(23(33)37-26(4,5)6)28-22(32)19-16-18(10-11-20(19)29-35)30-12-14-31(15-13-30)24(34)38-27(7,8)9/h10-11,16,21,29,35H,12-15,17H2,1-9H3,(H,28,32).

What are the key properties of tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).