(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride

C68H91ClF4N4O14 — CID 159086027

About (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride

(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 159086027) has the molecular formula C68H91ClF4N4O14 and a molecular weight of 1299.93 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
• PubChem CID: 159086027
• Molecular Formula: C68H91ClF4N4O14
• Molecular Weight: 1299.93 g/mol
• Exact Mass: 1298.62
• IUPAC Name: (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
• SMILES: COC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(F)C(=O)O)cc1.Cl
• InChI: InChI=1S/2C19H26FNO3.C17H22FNO5.C13H16FNO3.ClH/c2*1-23-16-10-8-14(9-11-16)17-12-21(15-6-4-3-5-7-15)13-19(17,20)18(22)24-2;1-16(2,3)24-15(22)19-9-13(17(18,10-19)14(20)21)11-5-7-12(23-4)8-6-11;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;/h2*8-11,15,17H,3-7,12-13H2,1-2H3;5-8,13H,9-10H2,1-4H3,(H,20,21);3-6,11,15H,7-8H2,1-2H3;1H/t2*17-,19-;13-,17-;11-,13-;/m0000./s1
• InChIKey: NAGJMRFKVFIIMJ-ZZKXEZQQSA-N
• XLogP: 11.12
• TPSA: 201.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.93
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?

The IUPAC name of (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 159086027) is (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride.

What is the SMILES notation for (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?

The canonical SMILES for (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(F)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(F)C(=O)O)cc1.Cl.

What is the InChIKey of (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?

The InChIKey is NAGJMRFKVFIIMJ-ZZKXEZQQSA-N. The full InChI is InChI=1S/2C19H26FNO3.C17H22FNO5.C13H16FNO3.ClH/c2*1-23-16-10-8-14(9-11-16)17-12-21(15-6-4-3-5-7-15)13-19(17,20)18(22)24-2;1-16(2,3)24-15(22)19-9-13(17(18,10-19)14(20)21)11-5-7-12(23-4)8-6-11;1-17-10-5-3-9(4-6-10)11-7-15-8-13(11,14)12(16)18-2;/h2*8-11,15,17H,3-7,12-13H2,1-2H3;5-8,13H,9-10H2,1-4H3,(H,20,21);3-6,11,15H,7-8H2,1-2H3;1H/t2*17-,19-;13-,17-;11-,13-;/m0000./s1.

What are the key properties of (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?

(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 1299.93 g/mol, XLogP of 11.12, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 159086027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).