tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid

C23H34N4O4 — CID 67096432

About tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid

tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid (PubChem CID 67096432) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
• PubChem CID: 67096432
• Molecular Formula: C23H34N4O4
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.26
• IUPAC Name: tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
• SMILES: CC(C)(C)N(CCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2)C(=O)O
• InChI: InChI=1S/C23H34N4O4/c1-23(2,3)27(22(28)29)10-4-9-25-14-20-16-26(17-21(15-25)31-20)11-12-30-19-7-5-18(13-24)6-8-19/h5-8,20-21H,4,9-12,14-17H2,1-3H3,(H,28,29)
• InChIKey: JPYOLELVTIGEOJ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid (CID 67096432) is tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid is CC(C)(C)N(CCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2)C(=O)O.

What is the InChIKey of tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid?

The InChIKey is JPYOLELVTIGEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-23(2,3)27(22(28)29)10-4-9-25-14-20-16-26(17-21(15-25)31-20)11-12-30-19-7-5-18(13-24)6-8-19/h5-8,20-21H,4,9-12,14-17H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid?

tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid has a molecular weight of 430.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid is sourced from PubChem (CID 67096432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).