tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C82H113BrN18O16 — CID 158377803

About tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 158377803) has the molecular formula C82H113BrN18O16 and a molecular weight of 1686.82 g/mol. Its IUPAC name is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
• PubChem CID: 158377803
• Molecular Formula: C82H113BrN18O16
• Molecular Weight: 1686.82 g/mol
• Exact Mass: 1684.78
• IUPAC Name: tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
• SMILES: CC.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1Cc2cnc3ccnn3c2C1.COC(=O)c1cccc(Br)c1.COC(=O)c1cccc(N2Cc3cnc4ccnn4c3C2)c1.NC1=NCC=C1.OC1CCNC1.c1cc2ncc3c(n2n1)CNC3
• InChI: InChI=1S/C16H14N4O2.C13H16N4O2.C9H17NO3.2C9H15NO3.C8H7BrO2.C8H8N4.C4H6N2.C4H9NO.C2H6/c1-22-16(21)11-3-2-4-13(7-11)19-9-12-8-17-15-5-6-18-20(15)14(12)10-19;1-13(2,3)19-12(18)16-7-9-6-14-11-4-5-15-17(11)10(9)8-16;3*1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-11-8(10)6-3-2-4-7(9)5-6;1-2-11-12-7-5-9-3-6(7)4-10-8(1)12;5-4-2-1-3-6-4;6-4-1-2-5-3-4;1-2/h2-8H,9-10H2,1H3;4-6H,7-8H2,1-3H3;7,11H,4-6H2,1-3H3;2*4-6H2,1-3H3;2-5H,1H3;1-2,4,9H,3,5H2;1-2H,3H2,(H2,5,6);4-6H,1-3H2;1-2H3
• InChIKey: GVKLGVKIDRNSEI-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 401.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 3
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.82
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?

The IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 158377803) is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

What is the SMILES notation for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?

The canonical SMILES for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CC.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1Cc2cnc3ccnn3c2C1.COC(=O)c1cccc(Br)c1.COC(=O)c1cccc(N2Cc3cnc4ccnn4c3C2)c1.NC1=NCC=C1.OC1CCNC1.c1cc2ncc3c(n2n1)CNC3.

What is the InChIKey of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?

The InChIKey is GVKLGVKIDRNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2.C13H16N4O2.C9H17NO3.2C9H15NO3.C8H7BrO2.C8H8N4.C4H6N2.C4H9NO.C2H6/c1-22-16(21)11-3-2-4-13(7-11)19-9-12-8-17-15-5-6-18-20(15)14(12)10-19;1-13(2,3)19-12(18)16-7-9-6-14-11-4-5-15-17(11)10(9)8-16;3*1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-11-8(10)6-3-2-4-7(9)5-6;1-2-11-12-7-5-9-3-6(7)4-10-8(1)12;5-4-2-1-3-6-4;6-4-1-2-5-3-4;1-2/h2-8H,9-10H2,1H3;4-6H,7-8H2,1-3H3;7,11H,4-6H2,1-3H3;2*4-6H2,1-3H3;2-5H,1H3;1-2,4,9H,3,5H2;1-2H,3H2,(H2,5,6);4-6H,1-3H2;1-2H3.

What are the key properties of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 1686.82 g/mol, XLogP of 10.25, 3 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl 3-oxopyrrolidine-1-carboxylate);tert-butyl 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate;ethane;methyl 3-bromobenzoate;methyl 3-(1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)benzoate;2H-pyrrol-5-amine;pyrrolidin-3-ol;1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 158377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).