tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine

C102H174N12O34S2 — CID 158177407

About tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine

tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine (PubChem CID 158177407) has the molecular formula C102H174N12O34S2 and a molecular weight of 2176.70 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine
• PubChem CID: 158177407
• Molecular Formula: C102H174N12O34S2
• Molecular Weight: 2176.70 g/mol
• Exact Mass: 2175.17
• IUPAC Name: tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine
• SMILES: COC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](C)C(=O)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H](NC(=O)OC(C)(C)C)C1.C[C@H](CO)C[C@@H](CO)NC(=O)OC(C)(C)C.C[C@H](COS(C)(=O)=O)C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN(Cc2ccccc2)C1.NCc1ccccc1.O=C1CC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C18H28N2O2.C14H22N2O5.C13H27NO8S2.C12H19NO5.C11H22N2O2.C11H17NO5.C11H23NO4.C7H9N.C5H7NO3/c1-14-10-16(19-17(21)22-18(2,3)4)13-20(11-14)12-15-8-6-5-7-9-15;1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5;1-10(8-20-23(5,16)17)7-11(9-21-24(6,18)19)14-12(15)22-13(2,3)4;1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13;1-8(6-13)5-9(7-14)12-10(15)16-11(2,3)4;8-6-7-4-2-1-3-5-7;7-4-2-1-3(6-4)5(8)9/h5-9,14,16H,10-13H2,1-4H3,(H,19,21);8,10H,7H2,1-6H3;10-11H,7-9H2,1-6H3,(H,14,15);7-8H,6H2,1-5H3;8-9,12H,5-7H2,1-4H3,(H,13,14);7H,5-6H2,1-4H3;8-9,13-14H,5-7H2,1-4H3,(H,12,15);1-5H,6,8H2;3H,1-2H2,(H,6,7)(H,8,9)/b;9-8+;;;;;;;/t14-,16-;10-;10-,11-;7-,8-;8-,9-;7-;8-,9-;;3-/m0000000.0/s1
• InChIKey: FYDYFOMPPHAJFB-WXOYWBSZSA-N
• XLogP: 10.73
• TPSA: 610.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.70
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine?

The IUPAC name of tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine (CID 158177407) is tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine.

What is the SMILES notation for tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine?

The canonical SMILES for tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine is COC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](C)C(=O)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H](NC(=O)OC(C)(C)C)C1.C[C@H](CO)C[C@@H](CO)NC(=O)OC(C)(C)C.C[C@H](COS(C)(=O)=O)C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN(Cc2ccccc2)C1.NCc1ccccc1.O=C1CC[C@@H](C(=O)O)N1.

What is the InChIKey of tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine?

The InChIKey is FYDYFOMPPHAJFB-WXOYWBSZSA-N. The full InChI is InChI=1S/C18H28N2O2.C14H22N2O5.C13H27NO8S2.C12H19NO5.C11H22N2O2.C11H17NO5.C11H23NO4.C7H9N.C5H7NO3/c1-14-10-16(19-17(21)22-18(2,3)4)13-20(11-14)12-15-8-6-5-7-9-15;1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5;1-10(8-20-23(5,16)17)7-11(9-21-24(6,18)19)14-12(15)22-13(2,3)4;1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13;1-8(6-13)5-9(7-14)12-10(15)16-11(2,3)4;8-6-7-4-2-1-3-5-7;7-4-2-1-3(6-4)5(8)9/h5-9,14,16H,10-13H2,1-4H3,(H,19,21);8,10H,7H2,1-6H3;10-11H,7-9H2,1-6H3,(H,14,15);7-8H,6H2,1-5H3;8-9,12H,5-7H2,1-4H3,(H,13,14);7H,5-6H2,1-4H3;8-9,13-14H,5-7H2,1-4H3,(H,12,15);1-5H,6,8H2;3H,1-2H2,(H,6,7)(H,8,9)/b;9-8+;;;;;;;/t14-,16-;10-;10-,11-;7-,8-;8-,9-;7-;8-,9-;;3-/m0000000.0/s1.

What are the key properties of tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine?

tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine has a molecular weight of 2176.70 g/mol, XLogP of 10.73, 24 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(2S,4S)-1,5-dihydroxy-4-methylpentan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl (2S,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl N-[(3S,5S)-5-methylpiperidin-3-yl]carbamate;[(2S,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate;(2S)-5-oxopyrrolidine-2-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 158177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).