tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride

C87H105Cl5IN15O8 — CID 159340116

About tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride

tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride (PubChem CID 159340116) has the molecular formula C87H105Cl5IN15O8 and a molecular weight of 1793.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride
• PubChem CID: 159340116
• Molecular Formula: C87H105Cl5IN15O8
• Molecular Weight: 1793.06 g/mol
• Exact Mass: 1789.58
• IUPAC Name: tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride
• SMILES: C#C[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C#Cc1ccnc(Cl)c1N.CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2ccnc(Cl)c2[nH]1.Cl.Nc1c(I)cc[nH+]c1Cl.[Cl-].c1ccc(-c2nccc3cc([C@@H]4CCCN4)[nH]c23)cc1
• InChI: InChI=1S/C22H25N3O2.C17H17N3.2C16H20ClN3O2.C11H17NO2.C5H4ClIN2.2ClH/c1-22(2,3)27-21(26)25-13-7-10-18(25)17-14-16-11-12-23-19(20(16)24-17)15-8-5-4-6-9-15;1-2-5-12(6-3-1)16-17-13(8-10-19-16)11-15(20-17)14-7-4-9-18-14;1-16(2,3)22-15(21)20-8-4-5-12(20)11-9-10-6-7-18-14(17)13(10)19-11;1-16(2,3)22-15(21)20-10-4-5-12(20)7-6-11-8-9-19-14(17)13(11)18;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;6-5-4(8)3(7)1-2-9-5;;/h4-6,8-9,11-12,14,18,24H,7,10,13H2,1-3H3;1-3,5-6,8,10-11,14,18,20H,4,7,9H2;6-7,9,12,19H,4-5,8H2,1-3H3;8-9,12H,4-5,10,18H2,1-3H3;1,9H,6-8H2,2-4H3;1-2H,8H2;2*1H/t18-;14-;2*12-;9-;;;/m00001.../s1
• InChIKey: LTKORAISQFWMKC-KKQFMCMMSA-N
• XLogP: 17.10
• TPSA: 295.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.06
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride (CID 159340116) is tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride is C#C[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C#Cc1ccnc(Cl)c1N.CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2ccnc(Cl)c2[nH]1.Cl.Nc1c(I)cc[nH+]c1Cl.[Cl-].c1ccc(-c2nccc3cc([C@@H]4CCCN4)[nH]c23)cc1.

What is the InChIKey of tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride?

The InChIKey is LTKORAISQFWMKC-KKQFMCMMSA-N. The full InChI is InChI=1S/C22H25N3O2.C17H17N3.2C16H20ClN3O2.C11H17NO2.C5H4ClIN2.2ClH/c1-22(2,3)27-21(26)25-13-7-10-18(25)17-14-16-11-12-23-19(20(16)24-17)15-8-5-4-6-9-15;1-2-5-12(6-3-1)16-17-13(8-10-19-16)11-15(20-17)14-7-4-9-18-14;1-16(2,3)22-15(21)20-8-4-5-12(20)11-9-10-6-7-18-14(17)13(10)19-11;1-16(2,3)22-15(21)20-10-4-5-12(20)7-6-11-8-9-19-14(17)13(11)18;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;6-5-4(8)3(7)1-2-9-5;;/h4-6,8-9,11-12,14,18,24H,7,10,13H2,1-3H3;1-3,5-6,8,10-11,14,18,20H,4,7,9H2;6-7,9,12,19H,4-5,8H2,1-3H3;8-9,12H,4-5,10,18H2,1-3H3;1,9H,6-8H2,2-4H3;1-2H,8H2;2*1H/t18-;14-;2*12-;9-;;;/m00001.../s1.

What are the key properties of tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride?

tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride has a molecular weight of 1793.06 g/mol, XLogP of 17.10, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-(3-amino-2-chloro-4-pyridinyl)ethynyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate;2-chloro-4-iodopyridin-1-ium-3-amine;7-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-pyrrolo[2,3-c]pyridine;chloride;hydrochloride is sourced from PubChem (CID 159340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).