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

C69H85Cl5FN11O9 — CID 161102028

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride (PubChem CID 161102028) has the molecular formula C69H85Cl5FN11O9 and a molecular weight of 1408.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
• PubChem CID: 161102028
• Molecular Formula: C69H85Cl5FN11O9
• Molecular Weight: 1408.77 g/mol
• Exact Mass: 1405.50
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Clc1ccc(C[C@@H]2CCNC2)nc1.Fc1ccc(Cl)cn1
• InChI: InChI=1S/C20H20ClN3O2.C15H21ClN2O2.C10H13ClN2.C10H9NO3.C9H18N2O2.C5H3ClFN.ClH/c1-2-19(25)23-17-6-3-15(4-7-17)20(26)24-10-9-14(13-24)11-18-8-5-16(21)12-22-18;1-15(2,3)20-14(19)18-7-6-11(10-18)8-13-5-4-12(16)9-17-13;11-9-1-2-10(13-7-9)5-8-3-4-12-6-8;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;6-4-1-2-5(7)8-3-4;/h2-8,12,14H,1,9-11,13H2,(H,23,25);4-5,9,11H,6-8,10H2,1-3H3;1-2,7-8,12H,3-6H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;1-3H;1H/t14-;11-;8-;;7-;;/m000.1../s1
• InChIKey: XGFMWMIOGNWYCQ-IYBGAIAUSA-N
• XLogP: 13.75
• TPSA: 264.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.77
LogP ≤ 5	13.75
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-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride (CID 161102028) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride.

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

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Clc1ccc(C[C@@H]2CCNC2)nc1.Fc1ccc(Cl)cn1.

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

The InChIKey is XGFMWMIOGNWYCQ-IYBGAIAUSA-N. The full InChI is InChI=1S/C20H20ClN3O2.C15H21ClN2O2.C10H13ClN2.C10H9NO3.C9H18N2O2.C5H3ClFN.ClH/c1-2-19(25)23-17-6-3-15(4-7-17)20(26)24-10-9-14(13-24)11-18-8-5-16(21)12-22-18;1-15(2,3)20-14(19)18-7-6-11(10-18)8-13-5-4-12(16)9-17-13;11-9-1-2-10(13-7-9)5-8-3-4-12-6-8;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;6-4-1-2-5(7)8-3-4;/h2-8,12,14H,1,9-11,13H2,(H,23,25);4-5,9,11H,6-8,10H2,1-3H3;1-2,7-8,12H,3-6H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;1-3H;1H/t14-;11-;8-;;7-;;/m000.1../s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride has a molecular weight of 1408.77 g/mol, XLogP of 13.75, 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-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 161102028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).