tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H34N2O5 — CID 163379519

About tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163379519) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163379519
• Molecular Formula: C29H34N2O5
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1CC2CC[C@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H34N2O5/c1-18-26(24-16-23(12-13-25(24)35-18)34-17-19-8-6-5-7-9-19)27(32)30-20-14-21-10-11-22(15-20)31(21)28(33)36-29(2,3)4/h5-9,12-13,16,20-22H,10-11,14-15,17H2,1-4H3,(H,30,32)/t20?,21-,22?/m1/s1
• InChIKey: FLMYYXOVXIXXFT-ATKRNPRHSA-N
• XLogP: 5.98
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 163379519) is tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1CC2CC[C@H](C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is FLMYYXOVXIXXFT-ATKRNPRHSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-18-26(24-16-23(12-13-25(24)35-18)34-17-19-8-6-5-7-9-19)27(32)30-20-14-21-10-11-22(15-20)31(21)28(33)36-29(2,3)4/h5-9,12-13,16,20-22H,10-11,14-15,17H2,1-4H3,(H,30,32)/t20?,21-,22?/m1/s1.

What are the key properties of tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163379519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).