tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate

C80H123BrFN15O21 — CID 158239468

IUPACtert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate
SMILESC.C.C.C#N.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.COC.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(N)c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N)n2C1CCCN(C(=O)OC(C)(C)C)C1.N#CBr
InChIInChI=1S/C19H26N4O4.C18H25N3O6.C18H27N3O4.C10H20N2O2.C8H6FNO4.C2H6O.CBrN.CHN.3CH4/c1-19(2,3)27-18(25)22-9-5-6-13(11-22)23-15-8-7-12(16(24)26-4)10-14(15)21-17(23)20;1-18(2,3)27-17(23)20-9-5-6-13(11-20)19-14-8-7-12(16(22)26-4)10-15(14)21(24)25;1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-15-8-7-12(10-14(15)19)16(22)24-4;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-2;2-1-3;1-2;;;/h7-8,10,13H,5-6,9,11H2,1-4H3,(H2,20,21);7-8,10,13,19H,5-6,9,11H2,1-4H3;7-8,10,13,20H,5-6,9,11,19H2,1-4H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1-2H3;;1H;3*1H4/t;2*13-;8-;;;;;;;/m.111......./s1
InChIKeyGFJFUBYRNLJGOC-NBSUDKFYSA-N
MW1729.85 g/mol
LogP15.07
Rot. Bonds11

About tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate

tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate (PubChem CID 158239468) has the molecular formula C80H123BrFN15O21 and a molecular weight of 1729.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate
PubChem CID158239468
Molecular FormulaC80H123BrFN15O21
Molecular Weight1729.85 g/mol
Exact Mass1727.82
IUPAC Nametert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate
SMILESC.C.C.C#N.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.COC.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(N)c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N)n2C1CCCN(C(=O)OC(C)(C)C)C1.N#CBr
InChIInChI=1S/C19H26N4O4.C18H25N3O6.C18H27N3O4.C10H20N2O2.C8H6FNO4.C2H6O.CBrN.CHN.3CH4/c1-19(2,3)27-18(25)22-9-5-6-13(11-22)23-15-8-7-12(16(24)26-4)10-14(15)21-17(23)20;1-18(2,3)27-17(23)20-9-5-6-13(11-20)19-14-8-7-12(16(22)26-4)10-15(14)21(24)25;1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-15-8-7-12(10-14(15)19)16(22)24-4;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-2;2-1-3;1-2;;;/h7-8,10,13H,5-6,9,11H2,1-4H3,(H2,20,21);7-8,10,13,19H,5-6,9,11H2,1-4H3;7-8,10,13,20H,5-6,9,11,19H2,1-4H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1-2H3;;1H;3*1H4/t;2*13-;8-;;;;;;;/m.111......./s1
InChIKeyGFJFUBYRNLJGOC-NBSUDKFYSA-N
XLogP15.07
TPSA486.39 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.85
LogP ≤ 515.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
CID 67276033
Methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
CID 67276034
Methyl 1-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
CID 67276155
methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
CID 67276585
Methyl (2R,3R)-2-[(tert-butoxycarbonyl)amino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
CID 67421212
Methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate
CID 146198678
Methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
CID 166642392
Methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate
CID 59695112
Methyl 4-[[1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate
CID 59695124
Methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
CID 91608677
Methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate
CID 158042669
N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate
CID 158048700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate?
The IUPAC name of tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate (CID 158239468) is tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate is C.C.C.C#N.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.COC.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(N)c1.COC(=O)c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N)n2C1CCCN(C(=O)OC(C)(C)C)C1.N#CBr.
What is the InChIKey of tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate?
The InChIKey is GFJFUBYRNLJGOC-NBSUDKFYSA-N. The full InChI is InChI=1S/C19H26N4O4.C18H25N3O6.C18H27N3O4.C10H20N2O2.C8H6FNO4.C2H6O.CBrN.CHN.3CH4/c1-19(2,3)27-18(25)22-9-5-6-13(11-22)23-15-8-7-12(16(24)26-4)10-14(15)21-17(23)20;1-18(2,3)27-17(23)20-9-5-6-13(11-20)19-14-8-7-12(16(22)26-4)10-15(14)21(24)25;1-18(2,3)25-17(23)21-9-5-6-13(11-21)20-15-8-7-12(10-14(15)19)16(22)24-4;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-2;2-1-3;1-2;;;/h7-8,10,13H,5-6,9,11H2,1-4H3,(H2,20,21);7-8,10,13,19H,5-6,9,11H2,1-4H3;7-8,10,13,20H,5-6,9,11,19H2,1-4H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1-2H3;;1H;3*1H4/t;2*13-;8-;;;;;;;/m.111......./s1.
What are the key properties of tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate?
tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate has a molecular weight of 1729.85 g/mol, XLogP of 15.07, 11 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 158239468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).