(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid

C78H107F3N12O13 — CID 159398095

About (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 159398095) has the molecular formula C78H107F3N12O13 and a molecular weight of 1477.78 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid
• PubChem CID: 159398095
• Molecular Formula: C78H107F3N12O13
• Molecular Weight: 1477.78 g/mol
• Exact Mass: 1476.80
• IUPAC Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid
• SMILES: C.C.C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccccn2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccccn2)C1.O=C(O)C1CCN(c2ccccn2)C1
• InChI: InChI=1S/2C25H31FN4O4.C15H21FN2O3.C10H12N2O2.3CH4/c2*26-19-13-18(14-21-24(19)34-12-11-33-21)23(31)20(16-29-8-3-4-9-29)28-25(32)17-6-10-30(15-17)22-5-1-2-7-27-22;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;13-10(14)8-4-6-12(7-8)9-3-1-2-5-11-9;;;/h2*1-2,5,7,13-14,17,20,23,31H,3-4,6,8-12,15-16H2,(H,28,32);7-8,12,14,19H,1-6,9,17H2;1-3,5,8H,4,6-7H2,(H,13,14);3*1H4/t17-,20+,23+;17-,20-,23-;12-,14-;;;;/m011..../s1
• InChIKey: LMZJMMRJFLFVDE-LIQJKASFSA-N
• XLogP: 8.22
• TPSA: 295.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1477.78
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid?

The IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 159398095) is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid is C.C.C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccccn2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccccn2)C1.O=C(O)C1CCN(c2ccccn2)C1.

What is the InChIKey of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid?

The InChIKey is LMZJMMRJFLFVDE-LIQJKASFSA-N. The full InChI is InChI=1S/2C25H31FN4O4.C15H21FN2O3.C10H12N2O2.3CH4/c2*26-19-13-18(14-21-24(19)34-12-11-33-21)23(31)20(16-29-8-3-4-9-29)28-25(32)17-6-10-30(15-17)22-5-1-2-7-27-22;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;13-10(14)8-4-6-12(7-8)9-3-1-2-5-11-9;;;/h2*1-2,5,7,13-14,17,20,23,31H,3-4,6,8-12,15-16H2,(H,28,32);7-8,12,14,19H,1-6,9,17H2;1-3,5,8H,4,6-7H2,(H,13,14);3*1H4/t17-,20+,23+;17-,20-,23-;12-,14-;;;;/m011..../s1.

What are the key properties of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid?

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 1477.78 g/mol, XLogP of 8.22, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide;methane;1-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159398095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).