tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate

C24H37N4O7+ — CID 130407067

About tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 130407067) has the molecular formula C24H37N4O7+ and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 130407067
• Molecular Formula: C24H37N4O7+
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.27
• IUPAC Name: tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
• SMILES: Cn1c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2c[n+]1CC1(O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H37N4O7/c1-22(2,3)33-20(29)19(35-25)12-32-17-8-9-18-16(10-17)11-28(26(18)7)15-24(31)13-27(14-24)21(30)34-23(4,5)6/h8-11,19,31H,12-15,25H2,1-7H3/q+1/t19-/m0/s1
• InChIKey: PBVDDYZTDJYIOD-IBGZPJMESA-N
• XLogP: 1.43
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate (CID 130407067) is tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate is Cn1c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2c[n+]1CC1(O)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is PBVDDYZTDJYIOD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N4O7/c1-22(2,3)33-20(29)19(35-25)12-32-17-8-9-18-16(10-17)11-28(26(18)7)15-24(31)13-27(14-24)21(30)34-23(4,5)6/h8-11,19,31H,12-15,25H2,1-7H3/q+1/t19-/m0/s1.

What are the key properties of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 130407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).