tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane

C25H40N6O5 — CID 145161273

About tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane

tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane (PubChem CID 145161273) has the molecular formula C25H40N6O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane
• PubChem CID: 145161273
• Molecular Formula: C25H40N6O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.31
• IUPAC Name: tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane
• SMILES: CC.CC(N)C1C(CO)OC(=O)N1CCCCn1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)nn1
• InChI: InChI=1S/C23H34N6O5.C2H6/c1-15(24)20-19(14-30)33-22(32)29(20)11-6-5-10-28-13-18(26-27-28)16-8-7-9-17(12-16)25-21(31)34-23(2,3)4;1-2/h7-9,12-13,15,19-20,30H,5-6,10-11,14,24H2,1-4H3,(H,25,31);1-2H3
• InChIKey: JKWOFQAOWSRQMI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane (CID 145161273) is tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane is CC.CC(N)C1C(CO)OC(=O)N1CCCCn1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)nn1.

What is the InChIKey of tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane?

The InChIKey is JKWOFQAOWSRQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O5.C2H6/c1-15(24)20-19(14-30)33-22(32)29(20)11-6-5-10-28-13-18(26-27-28)16-8-7-9-17(12-16)25-21(31)34-23(2,3)4;1-2/h7-9,12-13,15,19-20,30H,5-6,10-11,14,24H2,1-4H3,(H,25,31);1-2H3.

What are the key properties of tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane?

tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane has a molecular weight of 504.63 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[4-[4-(1-aminoethyl)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]butyl]triazol-4-yl]phenyl]carbamate;ethane is sourced from PubChem (CID 145161273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).