benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H31NO3 — CID 171953745

About benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171953745) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171953745
• Molecular Formula: C30H31NO3
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.23
• IUPAC Name: benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC1(C)c2ccccc2-c2ccc(C3(O)CC4CCC(C3)N4C(=O)OCc3ccccc3)cc21
• InChI: InChI=1S/C30H31NO3/c1-29(2)26-11-7-6-10-24(26)25-15-12-21(16-27(25)29)30(33)17-22-13-14-23(18-30)31(22)28(32)34-19-20-8-4-3-5-9-20/h3-12,15-16,22-23,33H,13-14,17-19H2,1-2H3
• InChIKey: BRERZRVWUXGDLT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171953745) is benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(C)c2ccccc2-c2ccc(C3(O)CC4CCC(C3)N4C(=O)OCc3ccccc3)cc21.

What is the InChIKey of benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BRERZRVWUXGDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-29(2)26-11-7-6-10-24(26)25-15-12-21(16-27(25)29)30(33)17-22-13-14-23(18-30)31(22)28(32)34-19-20-8-4-3-5-9-20/h3-12,15-16,22-23,33H,13-14,17-19H2,1-2H3.

What are the key properties of benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171953745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).