tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

C73H98Cl2FN11O9 — CID 159211126

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (PubChem CID 159211126) has the molecular formula C73H98Cl2FN11O9 and a molecular weight of 1363.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
• PubChem CID: 159211126
• Molecular Formula: C73H98Cl2FN11O9
• Molecular Weight: 1363.56 g/mol
• Exact Mass: 1361.69
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1ccc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1.Cc1ccc(C[C@@H]2CCNC2)nc1.Cc1ccc(F)nc1.Cl.Cl
• InChI: InChI=1S/C21H23N3O2.C16H24N2O2.C11H16N2.C10H9NO3.C9H18N2O2.C6H6FN.2ClH/c1-3-20(25)23-18-8-5-17(6-9-18)21(26)24-11-10-16(14-24)12-19-7-4-15(2)13-22-19;1-12-5-6-14(17-10-12)9-13-7-8-18(11-13)15(19)20-16(2,3)4;1-9-2-3-11(13-7-9)6-10-4-5-12-8-10;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;1-5-2-3-6(7)8-4-5;;/h3-9,13,16H,1,10-12,14H2,2H3,(H,23,25);5-6,10,13H,7-9,11H2,1-4H3;2-3,7,10,12H,4-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-4H,1H3;2*1H/t16-;13-;10-;;7-;;;/m000.1.../s1
• InChIKey: HAMFETZVJSFLKT-LXHXZMQDSA-N
• XLogP: 12.79
• TPSA: 264.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.56
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (CID 159211126) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.

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

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1ccc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1.Cc1ccc(C[C@@H]2CCNC2)nc1.Cc1ccc(F)nc1.Cl.Cl.

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

The InChIKey is HAMFETZVJSFLKT-LXHXZMQDSA-N. The full InChI is InChI=1S/C21H23N3O2.C16H24N2O2.C11H16N2.C10H9NO3.C9H18N2O2.C6H6FN.2ClH/c1-3-20(25)23-18-8-5-17(6-9-18)21(26)24-11-10-16(14-24)12-19-7-4-15(2)13-22-19;1-12-5-6-14(17-10-12)9-13-7-8-18(11-13)15(19)20-16(2,3)4;1-9-2-3-11(13-7-9)6-10-4-5-12-8-10;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;1-5-2-3-6(7)8-4-5;;/h3-9,13,16H,1,10-12,14H2,2H3,(H,23,25);5-6,10,13H,7-9,11H2,1-4H3;2-3,7,10,12H,4-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-4H,1H3;2*1H/t16-;13-;10-;;7-;;;/m000.1.../s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride has a molecular weight of 1363.56 g/mol, XLogP of 12.79, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;2-fluoro-5-methylpyridine;N-[4-[(3S)-3-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is sourced from PubChem (CID 159211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).