(1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

C48H61F3N4O8 — CID 159435256

About (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

(1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (PubChem CID 159435256) has the molecular formula C48H61F3N4O8 and a molecular weight of 879.03 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• PubChem CID: 159435256
• Molecular Formula: C48H61F3N4O8
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.44
• IUPAC Name: (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• SMILES: COc1c(F)cc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1OC(C)C.COc1c(F)cc([C@@H](O)[C@H](N)CN2CCCC2)cc1OC(C)C
• InChI: InChI=1S/C31H34F2N2O5.C17H27FN2O3/c1-19(2)40-27-17-23(16-25(33)30(27)39-3)28(36)26(18-35-14-4-5-15-35)34-31(38)29(37)22-8-6-20(7-9-22)21-10-12-24(32)13-11-21;1-11(2)23-15-9-12(8-13(18)17(15)22-3)16(21)14(19)10-20-6-4-5-7-20/h6-13,16-17,19,26,28,36H,4-5,14-15,18H2,1-3H3,(H,34,38);8-9,11,14,16,21H,4-7,10,19H2,1-3H3/t26-,28-;14-,16-/m11/s1
• InChIKey: LRMPJHDZCHWLJI-QIIAPBQYSA-N
• XLogP: 7.00
• TPSA: 156.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The IUPAC name of (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (CID 159435256) is (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

What is the SMILES notation for (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The canonical SMILES for (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is COc1c(F)cc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1OC(C)C.COc1c(F)cc([C@@H](O)[C@H](N)CN2CCCC2)cc1OC(C)C.

What is the InChIKey of (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The InChIKey is LRMPJHDZCHWLJI-QIIAPBQYSA-N. The full InChI is InChI=1S/C31H34F2N2O5.C17H27FN2O3/c1-19(2)40-27-17-23(16-25(33)30(27)39-3)28(36)26(18-35-14-4-5-15-35)34-31(38)29(37)22-8-6-20(7-9-22)21-10-12-24(32)13-11-21;1-11(2)23-15-9-12(8-13(18)17(15)22-3)16(21)14(19)10-20-6-4-5-7-20/h6-13,16-17,19,26,28,36H,4-5,14-15,18H2,1-3H3,(H,34,38);8-9,11,14,16,21H,4-7,10,19H2,1-3H3/t26-,28-;14-,16-/m11/s1.

What are the key properties of (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

(1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide has a molecular weight of 879.03 g/mol, XLogP of 7.00, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 159435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).