4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

C84H122ClN7O28 — CID 160558519

About 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (PubChem CID 160558519) has the molecular formula C84H122ClN7O28 and a molecular weight of 1713.37 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.

Molecular Properties

• Compound Name: 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
• PubChem CID: 160558519
• Molecular Formula: C84H122ClN7O28
• Molecular Weight: 1713.37 g/mol
• Exact Mass: 1711.80
• IUPAC Name: 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
• SMILES: COC(=O)[C@@]12OC(CN)[C@@H](O)[C@@H]1OC(C)(C)O2.COC(=O)[C@@]12OC(CNC(=O)C3CCC(CN)CC3)[C@@H](O)[C@@H]1OC(C)(C)O2.COC(=O)[C@@]12OC(CNC(=O)C3CCC(CNC(=O)c4ccccc4)CC3)[C@@H](O)[C@@H]1OC(C)(C)O2.NCC1CCC(C(=O)O)CC1.O=C(Cl)OCc1ccccc1.O=C(NCC1CCC(C(=O)O)CC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O8.C18H30N2O7.C15H19NO3.C10H17NO6.C8H7ClO2.C8H15NO2/c1-24(2)34-20-19(28)18(33-25(20,35-24)23(31)32-3)14-27-22(30)17-11-9-15(10-12-17)13-26-21(29)16-7-5-4-6-8-16;1-17(2)26-14-13(21)12(25-18(14,27-17)16(23)24-3)9-20-15(22)11-6-4-10(8-19)5-7-11;17-14(12-4-2-1-3-5-12)16-10-11-6-8-13(9-7-11)15(18)19;1-9(2)16-7-6(12)5(4-11)15-10(7,17-9)8(13)14-3;9-8(10)11-6-7-4-2-1-3-5-7;9-5-6-1-3-7(4-2-6)8(10)11/h4-8,15,17-20,28H,9-14H2,1-3H3,(H,26,29)(H,27,30);10-14,21H,4-9,19H2,1-3H3,(H,20,22);1-5,11,13H,6-10H2,(H,16,17)(H,18,19);5-7,12H,4,11H2,1-3H3;1-5H,6H2;6-7H,1-5,9H2,(H,10,11)/t15?,17?,18?,19-,20+,25-;10?,11?,12?,13-,14+,18-;;5?,6-,7+,10-;;/m11.1../s1
• InChIKey: QYZRRIQKCJGPBR-BCZRNFKXSA-N
• XLogP: 5.20
• TPSA: 518.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.37
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?

The IUPAC name of 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (CID 160558519) is 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.

What is the SMILES notation for 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?

The canonical SMILES for 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is COC(=O)[C@@]12OC(CN)[C@@H](O)[C@@H]1OC(C)(C)O2.COC(=O)[C@@]12OC(CNC(=O)C3CCC(CN)CC3)[C@@H](O)[C@@H]1OC(C)(C)O2.COC(=O)[C@@]12OC(CNC(=O)C3CCC(CNC(=O)c4ccccc4)CC3)[C@@H](O)[C@@H]1OC(C)(C)O2.NCC1CCC(C(=O)O)CC1.O=C(Cl)OCc1ccccc1.O=C(NCC1CCC(C(=O)O)CC1)c1ccccc1.

What is the InChIKey of 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?

The InChIKey is QYZRRIQKCJGPBR-BCZRNFKXSA-N. The full InChI is InChI=1S/C25H34N2O8.C18H30N2O7.C15H19NO3.C10H17NO6.C8H7ClO2.C8H15NO2/c1-24(2)34-20-19(28)18(33-25(20,35-24)23(31)32-3)14-27-22(30)17-11-9-15(10-12-17)13-26-21(29)16-7-5-4-6-8-16;1-17(2)26-14-13(21)12(25-18(14,27-17)16(23)24-3)9-20-15(22)11-6-4-10(8-19)5-7-11;17-14(12-4-2-1-3-5-12)16-10-11-6-8-13(9-7-11)15(18)19;1-9(2)16-7-6(12)5(4-11)15-10(7,17-9)8(13)14-3;9-8(10)11-6-7-4-2-1-3-5-7;9-5-6-1-3-7(4-2-6)8(10)11/h4-8,15,17-20,28H,9-14H2,1-3H3,(H,26,29)(H,27,30);10-14,21H,4-9,19H2,1-3H3,(H,20,22);1-5,11,13H,6-10H2,(H,16,17)(H,18,19);5-7,12H,4,11H2,1-3H3;1-5H,6H2;6-7H,1-5,9H2,(H,10,11)/t15?,17?,18?,19-,20+,25-;10?,11?,12?,13-,14+,18-;;5?,6-,7+,10-;;/m11.1../s1.

What are the key properties of 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?

4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate has a molecular weight of 1713.37 g/mol, XLogP of 5.20, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)cyclohexane-1-carboxylic acid;4-(benzamidomethyl)cyclohexane-1-carboxylic acid;benzyl carbonochloridate;methyl (3aR,6R,6aS)-5-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-(aminomethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate;methyl (3aR,6R,6aS)-5-[[[4-(benzamidomethyl)cyclohexanecarbonyl]amino]methyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is sourced from PubChem (CID 160558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).