(1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid

C56H79Cl4N7O7 — CID 161167498

About (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid

(1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 161167498) has the molecular formula C56H79Cl4N7O7 and a molecular weight of 1104.10 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 161167498
• Molecular Formula: C56H79Cl4N7O7
• Molecular Weight: 1104.10 g/mol
• Exact Mass: 1101.48
• IUPAC Name: (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cc1Cl.CC(C)(C)Oc1ccc([C@@H](O)[C@H](N)CN2CCCC2)cc1Cl.N.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H37Cl2N3O3.C17H27ClN2O2.C11H12ClNO2.H3N/c1-28(2,3)36-25-11-6-19(16-23(25)30)26(34)24(18-32-13-4-5-14-32)31-27(35)20-12-15-33(17-20)22-9-7-21(29)8-10-22;1-17(2,3)22-15-7-6-12(10-13(15)18)16(21)14(19)11-20-8-4-5-9-20;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h6-11,16,20,24,26,34H,4-5,12-15,17-18H2,1-3H3,(H,31,35);6-7,10,14,16,21H,4-5,8-9,11,19H2,1-3H3;1-4,8H,5-7H2,(H,14,15);1H3/t20-,24-,26-;14-,16-;8-;/m111./s1
• InChIKey: SRIKQECNYUPGNU-BEIGJWHVSA-N
• XLogP: 10.70
• TPSA: 199.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.10
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid (CID 161167498) is (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cc1Cl.CC(C)(C)Oc1ccc([C@@H](O)[C@H](N)CN2CCCC2)cc1Cl.N.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is SRIKQECNYUPGNU-BEIGJWHVSA-N. The full InChI is InChI=1S/C28H37Cl2N3O3.C17H27ClN2O2.C11H12ClNO2.H3N/c1-28(2,3)36-25-11-6-19(16-23(25)30)26(34)24(18-32-13-4-5-14-32)31-27(35)20-12-15-33(17-20)22-9-7-21(29)8-10-22;1-17(2,3)22-15-7-6-12(10-13(15)18)16(21)14(19)11-20-8-4-5-9-20;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h6-11,16,20,24,26,34H,4-5,12-15,17-18H2,1-3H3,(H,31,35);6-7,10,14,16,21H,4-5,8-9,11,19H2,1-3H3;1-4,8H,5-7H2,(H,14,15);1H3/t20-,24-,26-;14-,16-;8-;/m111./s1.

What are the key properties of (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?

(1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 1104.10 g/mol, XLogP of 10.70, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-pyrrolidin-1-ylpropan-1-ol;azane;(3R)-N-[(1R,2R)-1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 161167498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).