Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid

C₆₆H₇₆ClN₂₃O₅ — CID 158364863

About Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid

Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid (PubChem CID 158364863) has the molecular formula C₆₆H₇₆ClN₂₃O₅ and a molecular weight of 1306.94 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid
• PubChem CID: 158364863
• Molecular Formula: C₆₆H₇₆ClN₂₃O₅
• Molecular Weight: 1306.94 g/mol
• Exact Mass: 1305.61
• IUPAC Name: tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid
• SMILES: C[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.C[C@H]1CC[C@H](Nc2cc(C#N)ccn2)C1.N#Cc1ccnc(Cl)c1.O=C(O)c1ccccc1-n1ncnn1
• InChI: InChI=1S/C19H18N8O.C12H15N3.C11H14N4.C10H20N2O2.C8H6N4O2.C6H3ClN2/c1-13-8-15(24-18-9-14(10-20)6-7-21-18)11-26(13)19(28)16-4-2-3-5-17(16)27-23-12-22-25-27;1-9-2-3-11(6-9)15-12-7-10(8-13)4-5-14-12;1-8-4-10(7-14-8)15-11-5-9(6-12)2-3-13-11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;7-6-3-5(4-8)1-2-9-6/h2-7,9,12-13,15H,8,11H2,1H3,(H,21,24);4-5,7,9,11H,2-3,6H2,1H3,(H,14,15);2-3,5,8,10,14H,4,7H2,1H3,(H,13,15);7-8H,5-6,11H2,1-4H3;1-5H,(H,13,14);1-3H/t13-,15-;9-,11-;8-,10-;7-,8-;;/m1011../s1
• InChIKey: GTXIQKNWOFPVNG-UVNSSFAUSA-N
• XLogP: 8.62
• TPSA: 395.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1306.94
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid?

The IUPAC name of Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid (CID 158364863) is tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid.

What is the SMILES notation for Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid?

The canonical SMILES for Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid is C[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.C[C@H]1CC[C@H](Nc2cc(C#N)ccn2)C1.N#Cc1ccnc(Cl)c1.O=C(O)c1ccccc1-n1ncnn1.

What is the InChIKey of Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid?

The InChIKey is GTXIQKNWOFPVNG-UVNSSFAUSA-N. The full InChI is InChI=1S/C19H18N8O.C12H15N3.C11H14N4.C10H20N2O2.C8H6N4O2.C6H3ClN2/c1-13-8-15(24-18-9-14(10-20)6-7-21-18)11-26(13)19(28)16-4-2-3-5-17(16)27-23-12-22-25-27;1-9-2-3-11(6-9)15-12-7-10(8-13)4-5-14-12;1-8-4-10(7-14-8)15-11-5-9(6-12)2-3-13-11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;7-6-3-5(4-8)1-2-9-6/h2-7,9,12-13,15H,8,11H2,1H3,(H,21,24);4-5,7,9,11H,2-3,6H2,1H3,(H,14,15);2-3,5,8,10,14H,4,7H2,1H3,(H,13,15);7-8H,5-6,11H2,1-4H3;1-5H,(H,13,14);1-3H/t13-,15-;9-,11-;8-,10-;7-,8-;;/m1011../s1.

What are the key properties of Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid?

Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid has a molecular weight of 1306.94 g/mol, XLogP of 8.62, 10 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid is sourced from PubChem (CID 158364863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158364863 — identifiers, structure, computed properties (public domain)

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