tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate

C23H37N5O3 — CID 146097708

About tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 146097708) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate
• PubChem CID: 146097708
• Molecular Formula: C23H37N5O3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.29
• IUPAC Name: tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate
• SMILES: CN(C)C/C=C/C(=O)N(Cc1nccn1C)C1CC12CCN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C23H37N5O3/c1-22(2,3)31-21(30)27-13-9-23(10-14-27)16-18(23)28(17-19-24-11-15-26(19)6)20(29)8-7-12-25(4)5/h7-8,11,15,18H,9-10,12-14,16-17H2,1-6H3/b8-7+
• InChIKey: XWBDGRBVVVRKDH-BQYQJAHWSA-N
• XLogP: 2.66
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate (CID 146097708) is tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate is CN(C)C/C=C/C(=O)N(Cc1nccn1C)C1CC12CCN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?

The InChIKey is XWBDGRBVVVRKDH-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-22(2,3)31-21(30)27-13-9-23(10-14-27)16-18(23)28(17-19-24-11-15-26(19)6)20(29)8-7-12-25(4)5/h7-8,11,15,18H,9-10,12-14,16-17H2,1-6H3/b8-7+.

What are the key properties of tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?

tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(E)-4-(dimethylamino)but-2-enoyl]-[(1-methylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 146097708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).