tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

C23H36N4O4 — CID 168763119

About tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 168763119) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
• PubChem CID: 168763119
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
• SMILES: C[C@@H]1C[C@H](/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)CCN1
• InChI: InChI=1S/C23H36N4O4/c1-14-12-17(10-11-26-14)27-20(24)16-6-8-18-15(13-16)7-9-19(29-18)23(5,31-25)21(28)30-22(2,3)4/h6,8,13-14,17,19,26H,7,9-12,25H2,1-5H3,(H2,24,27)/t14-,17-,19-,23+/m1/s1
• InChIKey: VIAUWAMZGAUEKL-ALCDSWHASA-N
• XLogP: 2.22
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?

The IUPAC name of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 168763119) is tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is C[C@@H]1C[C@H](/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)CCN1.

What is the InChIKey of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?

The InChIKey is VIAUWAMZGAUEKL-ALCDSWHASA-N. The full InChI is InChI=1S/C23H36N4O4/c1-14-12-17(10-11-26-14)27-20(24)16-6-8-18-15(13-16)7-9-19(29-18)23(5,31-25)21(28)30-22(2,3)4/h6,8,13-14,17,19,26H,7,9-12,25H2,1-5H3,(H2,24,27)/t14-,17-,19-,23+/m1/s1.

What are the key properties of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?

tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 432.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 168763119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).