2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane

C34H39FN2O5 — CID 161049167

About 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane

2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane (PubChem CID 161049167) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane.

Molecular Properties

• Compound Name: 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane
• PubChem CID: 161049167
• Molecular Formula: C34H39FN2O5
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane
• SMILES: C.CCOc1cc(CN2CC[C@H]3C(Cc4nc5ccc(C(=O)O)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C33H35FN2O5.CH4/c1-3-39-29-15-20(16-30(40-4-2)32(29)21-5-9-24(34)10-6-21)19-36-14-13-25-22(8-12-27(25)36)18-31-35-26-11-7-23(33(37)38)17-28(26)41-31;/h5-7,9-11,15-17,22,25,27H,3-4,8,12-14,18-19H2,1-2H3,(H,37,38);1H4/t22?,25-,27+;/m0./s1
• InChIKey: UBWZYYMZKDMKGK-SLSKDKSHSA-N
• XLogP: 7.61
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane?

The IUPAC name of 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane (CID 161049167) is 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane.

What is the SMILES notation for 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane?

The canonical SMILES for 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane is C.CCOc1cc(CN2CC[C@H]3C(Cc4nc5ccc(C(=O)O)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane?

The InChIKey is UBWZYYMZKDMKGK-SLSKDKSHSA-N. The full InChI is InChI=1S/C33H35FN2O5.CH4/c1-3-39-29-15-20(16-30(40-4-2)32(29)21-5-9-24(34)10-6-21)19-36-14-13-25-22(8-12-27(25)36)18-31-35-26-11-7-23(33(37)38)17-28(26)41-31;/h5-7,9-11,15-17,22,25,27H,3-4,8,12-14,18-19H2,1-2H3,(H,37,38);1H4/t22?,25-,27+;/m0./s1.

What are the key properties of 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane?

2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane has a molecular weight of 574.69 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane is sourced from PubChem (CID 161049167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).