(5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride

C110H156Cl5N11O12 — CID 161470107

About (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride

(5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride (PubChem CID 161470107) has the molecular formula C110H156Cl5N11O12 and a molecular weight of 2001.79 g/mol. Its IUPAC name is (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride.

Molecular Properties

• Compound Name: (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride
• PubChem CID: 161470107
• Molecular Formula: C110H156Cl5N11O12
• Molecular Weight: 2001.79 g/mol
• Exact Mass: 1998.04
• IUPAC Name: (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride
• SMILES: C=C(CC(=O)O)C(=O)O.COC(=O)C[C@H]1CCN([C@@H](C)c2ccccc2)C1.C[C@@H](c1ccccc1)N1CC[C@H](CC#N)C1.C[C@@H](c1ccccc1)N1CC[C@H](CCl)C1.C[C@@H](c1ccccc1)N1CC[C@H](CO)C1.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)[N+]12CC[C@H](CC(=O)C1)C2.C[C@H](N)c1ccccc1.Cl.Cl.Cl.NC1C[C@H]2CCN(C1)C2.O=C1C[C@H]2CCN(C1)C2.[Cl-]
• InChI: InChI=1S/C15H21NO2.C15H20NO.C14H18N2.C13H18ClN.C13H15NO3.C13H19NO.C8H11N.C7H14N2.C7H11NO.C5H6O4.4ClH/c1-12(14-6-4-3-5-7-14)16-9-8-13(11-16)10-15(17)18-2;1-12(14-5-3-2-4-6-14)16-8-7-13(10-16)9-15(17)11-16;1-12(14-5-3-2-4-6-14)16-10-8-13(11-16)7-9-15;1-11(13-5-3-2-4-6-13)15-8-7-12(9-14)10-15;1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15;1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;1-7(9)8-5-3-2-4-6-8;8-7-3-6-1-2-9(4-6)5-7;9-7-3-6-1-2-8(4-6)5-7;1-3(5(8)9)2-4(6)7;;;;/h3-7,12-13H,8-11H2,1-2H3;2-6,12-13H,7-11H2,1H3;2-6,12-13H,7-8,10-11H2,1H3;2-6,11-12H,7-10H2,1H3;2-6,9,11H,7-8H2,1H3,(H,16,17);2-6,11-12,15H,7-10H2,1H3;2-7H,9H2,1H3;6-7H,1-5,8H2;6H,1-5H2;1-2H2,(H,6,7)(H,8,9);4*1H/q;+1;;;;;;;;;;;;/p-1/t12-,13+;12-,13+,16?;12-,13-;11-,12+;9-,11-;11-,12-;7-;6-,7?;6-;;;;;/m000000011...../s1
• InChIKey: PCCHBGSCCWCBAX-SEBPCIHYSA-M
• XLogP: 15.62
• TPSA: 308.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.79
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride?

The IUPAC name of (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride (CID 161470107) is (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride.

What is the SMILES notation for (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride?

The canonical SMILES for (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride is C=C(CC(=O)O)C(=O)O.COC(=O)C[C@H]1CCN([C@@H](C)c2ccccc2)C1.C[C@@H](c1ccccc1)N1CC[C@H](CC#N)C1.C[C@@H](c1ccccc1)N1CC[C@H](CCl)C1.C[C@@H](c1ccccc1)N1CC[C@H](CO)C1.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)[N+]12CC[C@H](CC(=O)C1)C2.C[C@H](N)c1ccccc1.Cl.Cl.Cl.NC1C[C@H]2CCN(C1)C2.O=C1C[C@H]2CCN(C1)C2.[Cl-].

What is the InChIKey of (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride?

The InChIKey is PCCHBGSCCWCBAX-SEBPCIHYSA-M. The full InChI is InChI=1S/C15H21NO2.C15H20NO.C14H18N2.C13H18ClN.C13H15NO3.C13H19NO.C8H11N.C7H14N2.C7H11NO.C5H6O4.4ClH/c1-12(14-6-4-3-5-7-14)16-9-8-13(11-16)10-15(17)18-2;1-12(14-5-3-2-4-6-14)16-8-7-13(10-16)9-15(17)11-16;1-12(14-5-3-2-4-6-14)16-10-8-13(11-16)7-9-15;1-11(13-5-3-2-4-6-13)15-8-7-12(9-14)10-15;1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15;1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;1-7(9)8-5-3-2-4-6-8;8-7-3-6-1-2-9(4-6)5-7;9-7-3-6-1-2-8(4-6)5-7;1-3(5(8)9)2-4(6)7;;;;/h3-7,12-13H,8-11H2,1-2H3;2-6,12-13H,7-11H2,1H3;2-6,12-13H,7-8,10-11H2,1H3;2-6,11-12H,7-10H2,1H3;2-6,9,11H,7-8H2,1H3,(H,16,17);2-6,11-12,15H,7-10H2,1H3;2-7H,9H2,1H3;6-7H,1-5,8H2;6H,1-5H2;1-2H2,(H,6,7)(H,8,9);4*1H/q;+1;;;;;;;;;;;;/p-1/t12-,13+;12-,13+,16?;12-,13-;11-,12+;9-,11-;11-,12-;7-;6-,7?;6-;;;;;/m000000011...../s1.

What are the key properties of (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride?

(5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride has a molecular weight of 2001.79 g/mol, XLogP of 15.62, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride is sourced from PubChem (CID 161470107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).