benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C115H142ClN11O29 — CID 159391868

About benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid

benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 159391868) has the molecular formula C115H142ClN11O29 and a molecular weight of 2177.90 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid
• PubChem CID: 159391868
• Molecular Formula: C115H142ClN11O29
• Molecular Weight: 2177.90 g/mol
• Exact Mass: 2175.97
• IUPAC Name: benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid
• SMILES: CCOC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.CCOC(=O)C1NC2CCC1CC2.CO.COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.O=C(Cl)OCc1ccccc1.O=C(O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O7.C26H31N3O5.C18H23NO4.C16H19NO4.C10H12N2O4.C10H17NO2.C8H7ClO2.CH4O/c1-35-25(31)22(15-17-7-11-21(12-8-17)29(33)34)27-24(30)23-19-9-13-20(14-10-19)28(23)26(32)36-16-18-5-3-2-4-6-18;1-33-25(31)22(15-17-7-11-20(27)12-8-17)28-24(30)23-19-9-13-21(14-10-19)29(23)26(32)34-16-18-5-3-2-4-6-18;1-2-22-17(20)16-14-8-10-15(11-9-14)19(16)18(21)23-12-13-6-4-3-5-7-13;18-15(19)14-12-6-8-13(9-7-12)17(14)16(20)21-10-11-4-2-1-3-5-11;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-2-13-10(12)9-7-3-5-8(11-9)6-4-7;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h2-8,11-12,19-20,22-23H,9-10,13-16H2,1H3,(H,27,30);2-8,11-12,19,21-23H,9-10,13-16,27H2,1H3,(H,28,30);3-7,14-16H,2,8-12H2,1H3;1-5,12-14H,6-10H2,(H,18,19);2-5,9H,6,11H2,1H3;7-9,11H,2-6H2,1H3;1-5H,6H2;2H,1H3/t19?,20?,22-,23?;19?,21?,22-,23?;;;9-;;;/m00..0.../s1
• InChIKey: LMFHFCXUXZODEJ-XVULNOEQSA-N
• XLogP: 16.09
• TPSA: 542.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.90
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid?

The IUPAC name of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 159391868) is benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

What is the SMILES notation for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid?

The canonical SMILES for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid is CCOC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.CCOC(=O)C1NC2CCC1CC2.CO.COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.O=C(Cl)OCc1ccccc1.O=C(O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid?

The InChIKey is LMFHFCXUXZODEJ-XVULNOEQSA-N. The full InChI is InChI=1S/C26H29N3O7.C26H31N3O5.C18H23NO4.C16H19NO4.C10H12N2O4.C10H17NO2.C8H7ClO2.CH4O/c1-35-25(31)22(15-17-7-11-21(12-8-17)29(33)34)27-24(30)23-19-9-13-20(14-10-19)28(23)26(32)36-16-18-5-3-2-4-6-18;1-33-25(31)22(15-17-7-11-20(27)12-8-17)28-24(30)23-19-9-13-21(14-10-19)29(23)26(32)34-16-18-5-3-2-4-6-18;1-2-22-17(20)16-14-8-10-15(11-9-14)19(16)18(21)23-12-13-6-4-3-5-7-13;18-15(19)14-12-6-8-13(9-7-12)17(14)16(20)21-10-11-4-2-1-3-5-11;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-2-13-10(12)9-7-3-5-8(11-9)6-4-7;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h2-8,11-12,19-20,22-23H,9-10,13-16H2,1H3,(H,27,30);2-8,11-12,19,21-23H,9-10,13-16,27H2,1H3,(H,28,30);3-7,14-16H,2,8-12H2,1H3;1-5,12-14H,6-10H2,(H,18,19);2-5,9H,6,11H2,1H3;7-9,11H,2-6H2,1H3;1-5H,6H2;2H,1H3/t19?,20?,22-,23?;19?,21?,22-,23?;;;9-;;;/m00..0.../s1.

What are the key properties of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid?

benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 2177.90 g/mol, XLogP of 16.09, 30 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 159391868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).