tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C19H29N3O3 — CID 153497009

About tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 153497009) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
• PubChem CID: 153497009
• Molecular Formula: C19H29N3O3
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.22
• IUPAC Name: tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
• SMILES: CN(C)Cc1cc2n(c(=O)c1)CC1C[C@H]2CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-10-14-6-15(12-21)16-7-13(9-20(4)5)8-17(23)22(16)11-14/h7-8,14-15H,6,9-12H2,1-5H3/t14?,15-/m0/s1
• InChIKey: LDPJVWSIZSODEW-LOACHALJSA-N
• XLogP: 2.26
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?

The IUPAC name of tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 153497009) is tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

What is the SMILES notation for tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?

The canonical SMILES for tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is CN(C)Cc1cc2n(c(=O)c1)CC1C[C@H]2CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?

The InChIKey is LDPJVWSIZSODEW-LOACHALJSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-10-14-6-15(12-21)16-7-13(9-20(4)5)8-17(23)22(16)11-14/h7-8,14-15H,6,9-12H2,1-5H3/t14?,15-/m0/s1.

What are the key properties of tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?

tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 153497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).