3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane

C138H200N12O24 — CID 157457523

About 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane

3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane (PubChem CID 157457523) has the molecular formula C138H200N12O24 and a molecular weight of 2411.18 g/mol. Its IUPAC name is 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane.

Molecular Properties

• Compound Name: 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane
• PubChem CID: 157457523
• Molecular Formula: C138H200N12O24
• Molecular Weight: 2411.18 g/mol
• Exact Mass: 2409.48
• IUPAC Name: 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane
• SMILES: C.C.C.C.C.C.C.C=C(C)CN(CC(=C)C)c1cccc(C(=O)OCC)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(N4CC(C)(O)C(C)(O)C4)c3)CC2)c1.CC1(O)CN(c2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)CC1(C)O.CC1(O)CN(c2cccc(C(=O)O)c2)CC1(C)O.CCOC(=O)c1cccc(N)c1.CCOC(=O)c1cccc(N2CC(C)(O)C(C)(O)C2)c1.CCOC(=O)c1cccc(N2CC(C)=C(C)C2)c1.Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H41N3O5.C25H33N3O3.C17H23NO2.C15H21NO4.C15H19NO2.C13H17NO4.C9H11NO2.C7H7NO2.7CH4/c1-28(2,3)38-27(35)31-18-21-8-6-9-23(16-21)22-12-14-32(15-13-22)26(34)24-10-7-11-25(17-24)33-19-29(4,36)30(5,37)20-33;1-24(30)16-28(17-25(24,2)31)22-8-4-7-21(14-22)23(29)27-11-9-19(10-12-27)20-6-3-5-18(13-20)15-26;1-6-20-17(19)15-8-7-9-16(10-15)18(11-13(2)3)12-14(4)5;1-4-20-13(17)11-6-5-7-12(8-11)16-9-14(2,18)15(3,19)10-16;1-4-18-15(17)13-6-5-7-14(8-13)16-9-11(2)12(3)10-16;1-12(17)7-14(8-13(12,2)18)10-5-3-4-9(6-10)11(15)16;1-2-12-9(11)7-4-3-5-8(10)6-7;8-6-3-1-2-5(4-6)7(9)10;;;;;;;/h6-11,16-17,22,36-37H,12-15,18-20H2,1-5H3,(H,31,35);3-8,13-14,19,30-31H,9-12,15-17,26H2,1-2H3;7-10H,2,4,6,11-12H2,1,3,5H3;5-8,18-19H,4,9-10H2,1-3H3;5-8H,4,9-10H2,1-3H3;3-6,17-18H,7-8H2,1-2H3,(H,15,16);3-6H,2,10H2,1H3;1-4H,8H2,(H,9,10);7*1H4
• InChIKey: BTNPINCXFIXSEJ-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 518.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.18
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane?

The IUPAC name of 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane (CID 157457523) is 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane.

What is the SMILES notation for 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane?

The canonical SMILES for 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane is C.C.C.C.C.C.C.C=C(C)CN(CC(=C)C)c1cccc(C(=O)OCC)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(N4CC(C)(O)C(C)(O)C4)c3)CC2)c1.CC1(O)CN(c2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)CC1(C)O.CC1(O)CN(c2cccc(C(=O)O)c2)CC1(C)O.CCOC(=O)c1cccc(N)c1.CCOC(=O)c1cccc(N2CC(C)(O)C(C)(O)C2)c1.CCOC(=O)c1cccc(N2CC(C)=C(C)C2)c1.Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane?

The InChIKey is BTNPINCXFIXSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5.C25H33N3O3.C17H23NO2.C15H21NO4.C15H19NO2.C13H17NO4.C9H11NO2.C7H7NO2.7CH4/c1-28(2,3)38-27(35)31-18-21-8-6-9-23(16-21)22-12-14-32(15-13-22)26(34)24-10-7-11-25(17-24)33-19-29(4,36)30(5,37)20-33;1-24(30)16-28(17-25(24,2)31)22-8-4-7-21(14-22)23(29)27-11-9-19(10-12-27)20-6-3-5-18(13-20)15-26;1-6-20-17(19)15-8-7-9-16(10-15)18(11-13(2)3)12-14(4)5;1-4-20-13(17)11-6-5-7-12(8-11)16-9-14(2,18)15(3,19)10-16;1-4-18-15(17)13-6-5-7-14(8-13)16-9-11(2)12(3)10-16;1-12(17)7-14(8-13(12,2)18)10-5-3-4-9(6-10)11(15)16;1-2-12-9(11)7-4-3-5-8(10)6-7;8-6-3-1-2-5(4-6)7(9)10;;;;;;;/h6-11,16-17,22,36-37H,12-15,18-20H2,1-5H3,(H,31,35);3-8,13-14,19,30-31H,9-12,15-17,26H2,1-2H3;7-10H,2,4,6,11-12H2,1,3,5H3;5-8,18-19H,4,9-10H2,1-3H3;5-8H,4,9-10H2,1-3H3;3-6,17-18H,7-8H2,1-2H3,(H,15,16);3-6H,2,10H2,1H3;1-4H,8H2,(H,9,10);7*1H4.

What are the key properties of 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane?

3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane has a molecular weight of 2411.18 g/mol, XLogP of 22.14, 27 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzoic acid;[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)phenyl]methanone;tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid;ethyl 3-aminobenzoate;ethyl 3-[bis(2-methylprop-2-enyl)amino]benzoate;ethyl 3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoate;ethyl 3-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)benzoate;methane is sourced from PubChem (CID 157457523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).