dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid

C82H106Cs2FN11O12 — CID 158085876

About dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid

dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid (PubChem CID 158085876) has the molecular formula C82H106Cs2FN11O12 and a molecular weight of 1722.62 g/mol. Its IUPAC name is dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

• Compound Name: dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid
• PubChem CID: 158085876
• Molecular Formula: C82H106Cs2FN11O12
• Molecular Weight: 1722.62 g/mol
• Exact Mass: 1721.61
• IUPAC Name: dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(C4CC4)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(C3CC3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Fc1ccc(C2CC2)cn1.O=CO[O-].[Cs+].[Cs+].[H-].c1cc(C[C@@H]2CCNC2)ncc1C1CC1
• InChI: InChI=1S/C23H25N3O2.C18H26N2O2.C13H18N2.C10H9NO3.C9H18N2O2.C8H8FN.CH2O3.2Cs.H/c1-2-22(27)25-20-8-5-18(6-9-20)23(28)26-12-11-16(15-26)13-21-10-7-19(14-24-21)17-3-4-17;1-18(2,3)22-17(21)20-9-8-13(12-20)10-16-7-6-15(11-19-16)14-4-5-14;1-2-11(1)12-3-4-13(15-9-12)7-10-5-6-14-8-10;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-8-4-3-7(5-10-8)6-1-2-6;2-1-4-3;;;/h2,5-10,14,16-17H,1,3-4,11-13,15H2,(H,25,27);6-7,11,13-14H,4-5,8-10,12H2,1-3H3;3-4,9-11,14H,1-2,5-8H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;3-6H,1-2H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t16-;13-;10-;;7-;;;;;/m000.1...../s1
• InChIKey: YQHXVKRBTRPNES-CWLSEANLSA-M
• XLogP: 6.77
• TPSA: 313.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.62
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid?

The IUPAC name of dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid (CID 158085876) is dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid.

What is the SMILES notation for dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid?

The canonical SMILES for dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(C4CC4)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(C3CC3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Fc1ccc(C2CC2)cn1.O=CO[O-].[Cs+].[Cs+].[H-].c1cc(C[C@@H]2CCNC2)ncc1C1CC1.

What is the InChIKey of dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid?

The InChIKey is YQHXVKRBTRPNES-CWLSEANLSA-M. The full InChI is InChI=1S/C23H25N3O2.C18H26N2O2.C13H18N2.C10H9NO3.C9H18N2O2.C8H8FN.CH2O3.2Cs.H/c1-2-22(27)25-20-8-5-18(6-9-20)23(28)26-12-11-16(15-26)13-21-10-7-19(14-24-21)17-3-4-17;1-18(2,3)22-17(21)20-9-8-13(12-20)10-16-7-6-15(11-19-16)14-4-5-14;1-2-11(1)12-3-4-13(15-9-12)7-10-5-6-14-8-10;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-8-4-3-7(5-10-8)6-1-2-6;2-1-4-3;;;/h2,5-10,14,16-17H,1,3-4,11-13,15H2,(H,25,27);6-7,11,13-14H,4-5,8-10,12H2,1-3H3;3-4,9-11,14H,1-2,5-8H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;3-6H,1-2H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t16-;13-;10-;;7-;;;;;/m000.1...../s1.

What are the key properties of dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid?

dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid has a molecular weight of 1722.62 g/mol, XLogP of 6.77, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-cyclopropyl-2-fluoropyridine;N-[4-[(3S)-3-[(5-cyclopropyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;hydride;oxido formate;4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 158085876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).