[[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate

C20H21ClN2O2S — CID 7211122

About [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate

[[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate (PubChem CID 7211122) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate
• PubChem CID: 7211122
• Molecular Formula: C20H21ClN2O2S
• Molecular Weight: 388.92 g/mol
• Exact Mass: 388.10
• IUPAC Name: [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate
• SMILES: O=C(ON=C1C[C@H]2CCC[C@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H21ClN2O2S/c21-15-8-6-14(7-9-15)20(24)25-22-16-11-17-3-1-4-18(12-16)23(17)13-19-5-2-10-26-19/h2,5-10,17-18H,1,3-4,11-13H2/t17-,18-/m1/s1
• InChIKey: PXSDMWHAUNLEMV-QZTJIDSGSA-N
• XLogP: 5.13
• TPSA: 41.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?

The IUPAC name of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate (CID 7211122) is [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate.

What is the SMILES notation for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?

The canonical SMILES for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate is O=C(ON=C1C[C@H]2CCC[C@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1.

What is the InChIKey of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?

The InChIKey is PXSDMWHAUNLEMV-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c21-15-8-6-14(7-9-15)20(24)25-22-16-11-17-3-1-4-18(12-16)23(17)13-19-5-2-10-26-19/h2,5-10,17-18H,1,3-4,11-13H2/t17-,18-/m1/s1.

What are the key properties of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?

[[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate has a molecular weight of 388.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 7211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).