3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride

C89H99Cl2F7N12O17 — CID 165022396

About 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride

3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride (PubChem CID 165022396) has the molecular formula C89H99Cl2F7N12O17 and a molecular weight of 1812.73 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 165022396
• Molecular Formula: C89H99Cl2F7N12O17
• Molecular Weight: 1812.73 g/mol
• Exact Mass: 1810.65
• IUPAC Name: 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride
• SMILES: CC1(C)OC(=O)c2c(O)cccc2O1.CC1(C)OC(=O)c2c(OCc3cccnc3N3CC[C@H](F)C3)cccc2O1.COC(=O)c1cccnc1F.COC(=O)c1cccnc1N1CC[C@H](F)C1.Cl.F[C@H]1CCN(c2ncccc2CCl)C1.F[C@H]1CCNC1.O=C(O)c1cccnc1N1CC[C@H](F)C1.O=Cc1c(O)cccc1OCc1cccnc1N1CC[C@H](F)C1
• InChI: InChI=1S/C20H21FN2O4.C17H17FN2O3.C11H13FN2O2.C10H12ClFN2.C10H11FN2O2.C10H10O4.C7H6FNO2.C4H8FN.ClH/c1-20(2)26-16-7-3-6-15(17(16)19(24)27-20)25-12-13-5-4-9-22-18(13)23-10-8-14(21)11-23;18-13-6-8-20(9-13)17-12(3-2-7-19-17)11-23-16-5-1-4-15(22)14(16)10-21;1-16-11(15)9-3-2-5-13-10(9)14-6-4-8(12)7-14;11-6-8-2-1-4-13-10(8)14-5-3-9(12)7-14;11-7-3-5-13(6-7)9-8(10(14)15)2-1-4-12-9;1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10;1-11-7(10)5-3-2-4-9-6(5)8;5-4-1-2-6-3-4;/h3-7,9,14H,8,10-12H2,1-2H3;1-5,7,10,13,22H,6,8-9,11H2;2-3,5,8H,4,6-7H2,1H3;1-2,4,9H,3,5-7H2;1-2,4,7H,3,5-6H2,(H,14,15);3-5,11H,1-2H3;2-4H,1H3;4,6H,1-3H2;1H/t14-;13-;8-;9-;7-;;;4-;/m00000..0./s1
• InChIKey: OXQBHVVERWOENR-PFMUHBOPSA-N
• XLogP: 14.76
• TPSA: 342.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.73
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride (CID 165022396) is 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride is CC1(C)OC(=O)c2c(O)cccc2O1.CC1(C)OC(=O)c2c(OCc3cccnc3N3CC[C@H](F)C3)cccc2O1.COC(=O)c1cccnc1F.COC(=O)c1cccnc1N1CC[C@H](F)C1.Cl.F[C@H]1CCN(c2ncccc2CCl)C1.F[C@H]1CCNC1.O=C(O)c1cccnc1N1CC[C@H](F)C1.O=Cc1c(O)cccc1OCc1cccnc1N1CC[C@H](F)C1.

What is the InChIKey of 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride?

The InChIKey is OXQBHVVERWOENR-PFMUHBOPSA-N. The full InChI is InChI=1S/C20H21FN2O4.C17H17FN2O3.C11H13FN2O2.C10H12ClFN2.C10H11FN2O2.C10H10O4.C7H6FNO2.C4H8FN.ClH/c1-20(2)26-16-7-3-6-15(17(16)19(24)27-20)25-12-13-5-4-9-22-18(13)23-10-8-14(21)11-23;18-13-6-8-20(9-13)17-12(3-2-7-19-17)11-23-16-5-1-4-15(22)14(16)10-21;1-16-11(15)9-3-2-5-13-10(9)14-6-4-8(12)7-14;11-6-8-2-1-4-13-10(8)14-5-3-9(12)7-14;11-7-3-5-13(6-7)9-8(10(14)15)2-1-4-12-9;1-10(2)13-7-5-3-4-6(11)8(7)9(12)14-10;1-11-7(10)5-3-2-4-9-6(5)8;5-4-1-2-6-3-4;/h3-7,9,14H,8,10-12H2,1-2H3;1-5,7,10,13,22H,6,8-9,11H2;2-3,5,8H,4,6-7H2,1H3;1-2,4,9H,3,5-7H2;1-2,4,7H,3,5-6H2,(H,14,15);3-5,11H,1-2H3;2-4H,1H3;4,6H,1-3H2;1H/t14-;13-;8-;9-;7-;;;4-;/m00000..0./s1.

What are the key properties of 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride?

3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 1812.73 g/mol, XLogP of 14.76, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylic acid;5-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one;2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 165022396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).