ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C94H105FN14O11 — CID 160687827

IUPACethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCOC(=O)[C@H]1CCC2CCC1N2.CCOC(=O)[C@H]1CCC2CCC1N2C(=O)c1cc(C)ccc1-c1ncccn1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](CO)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](COc2ccccn2)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)O)c1.Fc1ccccn1
InChIInChI=1S/C25H26N4O2.C22H25N3O3.C20H23N3O2.C12H10N2O2.C10H17NO2.C5H4FN/c1-17-6-10-20(24-27-13-4-14-28-24)21(15-17)25(30)29-19-8-7-18(22(29)11-9-19)16-31-23-5-2-3-12-26-23;1-3-28-22(27)17-9-6-15-7-10-19(17)25(15)21(26)18-13-14(2)5-8-16(18)20-23-11-4-12-24-20;1-13-3-7-16(19-21-9-2-10-22-19)17(11-13)20(25)23-15-5-4-14(12-24)18(23)8-6-15;1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11;1-2-13-10(12)8-5-3-7-4-6-9(8)11-7;6-5-3-1-2-4-7-5/h2-6,10,12-15,18-19,22H,7-9,11,16H2,1H3;4-5,8,11-13,15,17,19H,3,6-7,9-10H2,1-2H3;2-3,7,9-11,14-15,18,24H,4-6,8,12H2,1H3;2-7H,1H3,(H,15,16);7-9,11H,2-6H2,1H3;1-4H/t18-,19?,22?;15?,17-,19?;14-,15?,18?;;7?,8-,9?;/m101.0./s1
InChIKeyROZSGZAYSMZRCD-RBCRPGIUSA-N
MW1625.96 g/mol
LogP14.99
Rot. Bonds16

About ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 160687827) has the molecular formula C94H105FN14O11 and a molecular weight of 1625.96 g/mol. Its IUPAC name is ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Nameethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID160687827
Molecular FormulaC94H105FN14O11
Molecular Weight1625.96 g/mol
Exact Mass1624.81
IUPAC Nameethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCOC(=O)[C@H]1CCC2CCC1N2.CCOC(=O)[C@H]1CCC2CCC1N2C(=O)c1cc(C)ccc1-c1ncccn1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](CO)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](COc2ccccn2)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)O)c1.Fc1ccccn1
InChIInChI=1S/C25H26N4O2.C22H25N3O3.C20H23N3O2.C12H10N2O2.C10H17NO2.C5H4FN/c1-17-6-10-20(24-27-13-4-14-28-24)21(15-17)25(30)29-19-8-7-18(22(29)11-9-19)16-31-23-5-2-3-12-26-23;1-3-28-22(27)17-9-6-15-7-10-19(17)25(15)21(26)18-13-14(2)5-8-16(18)20-23-11-4-12-24-20;1-13-3-7-16(19-21-9-2-10-22-19)17(11-13)20(25)23-15-5-4-14(12-24)18(23)8-6-15;1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11;1-2-13-10(12)8-5-3-7-4-6-9(8)11-7;6-5-3-1-2-4-7-5/h2-6,10,12-15,18-19,22H,7-9,11,16H2,1H3;4-5,8,11-13,15,17,19H,3,6-7,9-10H2,1-2H3;2-3,7,9-11,14-15,18,24H,4-6,8,12H2,1H3;2-7H,1H3,(H,15,16);7-9,11H,2-6H2,1H3;1-4H/t18-,19?,22?;15?,17-,19?;14-,15?,18?;;7?,8-,9?;/m101.0./s1
InChIKeyROZSGZAYSMZRCD-RBCRPGIUSA-N
XLogP14.99
TPSA321.22 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.96
LogP ≤ 514.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

tert-butyl (1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;bis(tert-butyl (2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate);(1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;(1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;bis((2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane);(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane;5-methyl-2-pyrimidin-2-ylbenzoic acid
CID 161185374
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
[(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone
CID 163789147
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
(2-ethoxy-6-methyl-3-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412757
[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 144913687
(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412011
(3-ethoxyquinolin-4-yl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 142798921
(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305852

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 160687827) is ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CCOC(=O)[C@H]1CCC2CCC1N2.CCOC(=O)[C@H]1CCC2CCC1N2C(=O)c1cc(C)ccc1-c1ncccn1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](CO)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2[C@@H](COc2ccccn2)CC3)c1.Cc1ccc(-c2ncccn2)c(C(=O)O)c1.Fc1ccccn1.
What is the InChIKey of ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ROZSGZAYSMZRCD-RBCRPGIUSA-N. The full InChI is InChI=1S/C25H26N4O2.C22H25N3O3.C20H23N3O2.C12H10N2O2.C10H17NO2.C5H4FN/c1-17-6-10-20(24-27-13-4-14-28-24)21(15-17)25(30)29-19-8-7-18(22(29)11-9-19)16-31-23-5-2-3-12-26-23;1-3-28-22(27)17-9-6-15-7-10-19(17)25(15)21(26)18-13-14(2)5-8-16(18)20-23-11-4-12-24-20;1-13-3-7-16(19-21-9-2-10-22-19)17(11-13)20(25)23-15-5-4-14(12-24)18(23)8-6-15;1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11;1-2-13-10(12)8-5-3-7-4-6-9(8)11-7;6-5-3-1-2-4-7-5/h2-6,10,12-15,18-19,22H,7-9,11,16H2,1H3;4-5,8,11-13,15,17,19H,3,6-7,9-10H2,1-2H3;2-3,7,9-11,14-15,18,24H,4-6,8,12H2,1H3;2-7H,1H3,(H,15,16);7-9,11H,2-6H2,1H3;1-4H/t18-,19?,22?;15?,17-,19?;14-,15?,18?;;7?,8-,9?;/m101.0./s1.
What are the key properties of ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 1625.96 g/mol, XLogP of 14.99, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 160687827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).