tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H24N4O2 — CID 107238591

About tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238591) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 107238591
• Molecular Formula: C17H24N4O2
• Molecular Weight: 316.41 g/mol
• Exact Mass: 316.19
• IUPAC Name: tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: Cn1cc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cc1C#N
• InChI: InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-13-14(10-21)15(13)19-7-11-5-12(6-18)20(4)8-11/h5,8,13-15,19H,7,9-10H2,1-4H3
• InChIKey: GHDPJDASZIGTMJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.41
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238591) is tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1cc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cc1C#N.

What is the InChIKey of tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is GHDPJDASZIGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-13-14(10-21)15(13)19-7-11-5-12(6-18)20(4)8-11/h5,8,13-15,19H,7,9-10H2,1-4H3.

What are the key properties of tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).