tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde

C70H92N12O9 — CID 159754484

About tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde

tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde (PubChem CID 159754484) has the molecular formula C70H92N12O9 and a molecular weight of 1245.58 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde
• PubChem CID: 159754484
• Molecular Formula: C70H92N12O9
• Molecular Weight: 1245.58 g/mol
• Exact Mass: 1244.71
• IUPAC Name: tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCCC1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNCc1ccn(-c2ccccc2)n1.COc1cc(C(=O)N(Cc2ccn(-c3ccccc3)n2)C[C@@H]2CCCN2C2CCC2)cc2c1OC(C)(C)O2.O=Cc1ccn(-c2ccccc2)n1
• InChI: InChI=1S/C30H36N4O4.C20H28N4O2.C10H20N2O2.C10H8N2O/c1-30(2)37-27-18-21(17-26(36-3)28(27)38-30)29(35)32(20-25-13-8-15-33(25)23-11-7-12-23)19-22-14-16-34(31-22)24-9-5-4-6-10-24;1-20(2,3)26-19(25)23-12-7-10-18(23)15-21-14-16-11-13-24(22-16)17-8-5-4-6-9-17;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h4-6,9-10,14,16-18,23,25H,7-8,11-13,15,19-20H2,1-3H3;4-6,8-9,11,13,18,21H,7,10,12,14-15H2,1-3H3;8H,4-7,11H2,1-3H3;1-8H/t25-;18-;;/m00../s1
• InChIKey: NEBQAGIAXGRXNU-SEFDOQOWSA-N
• XLogP: 11.44
• TPSA: 218.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.58
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde?

The IUPAC name of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde (CID 159754484) is tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde.

What is the SMILES notation for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde?

The canonical SMILES for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde is CC(C)(C)OC(=O)N1CCCC1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNCc1ccn(-c2ccccc2)n1.COc1cc(C(=O)N(Cc2ccn(-c3ccccc3)n2)C[C@@H]2CCCN2C2CCC2)cc2c1OC(C)(C)O2.O=Cc1ccn(-c2ccccc2)n1.

What is the InChIKey of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde?

The InChIKey is NEBQAGIAXGRXNU-SEFDOQOWSA-N. The full InChI is InChI=1S/C30H36N4O4.C20H28N4O2.C10H20N2O2.C10H8N2O/c1-30(2)37-27-18-21(17-26(36-3)28(27)38-30)29(35)32(20-25-13-8-15-33(25)23-11-7-12-23)19-22-14-16-34(31-22)24-9-5-4-6-10-24;1-20(2,3)26-19(25)23-12-7-10-18(23)15-21-14-16-11-13-24(22-16)17-8-5-4-6-9-17;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h4-6,9-10,14,16-18,23,25H,7-8,11-13,15,19-20H2,1-3H3;4-6,8-9,11,13,18,21H,7,10,12,14-15H2,1-3H3;8H,4-7,11H2,1-3H3;1-8H/t25-;18-;;/m00../s1.

What are the key properties of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde?

tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde has a molecular weight of 1245.58 g/mol, XLogP of 11.44, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pyrrolidine-1-carboxylate;N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(1-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;1-phenylpyrazole-3-carbaldehyde is sourced from PubChem (CID 159754484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).