methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

C64H91F3N6O11 — CID 162160865

About methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 162160865) has the molecular formula C64H91F3N6O11 and a molecular weight of 1177.46 g/mol. Its IUPAC name is methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 162160865
• Molecular Formula: C64H91F3N6O11
• Molecular Weight: 1177.46 g/mol
• Exact Mass: 1176.67
• IUPAC Name: methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)CC1.COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)CC1.COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CNC[C@@H]2C)CC1
• InChI: InChI=1S/C23H33FN2O5.C23H33FN2O4.C18H25FN2O2/c1-23(2,3)31-22(29)26-12-16(14-27)19(13-26)18-6-5-17(24)11-20(18)25-9-7-15(8-10-25)21(28)30-4;1-15-13-26(22(28)30-23(2,3)4)14-19(15)18-7-6-17(24)12-20(18)25-10-8-16(9-11-25)21(27)29-5;1-12-10-20-11-16(12)15-4-3-14(19)9-17(15)21-7-5-13(6-8-21)18(22)23-2/h5-6,11,15-16,19,27H,7-10,12-14H2,1-4H3;6-7,12,15-16,19H,8-11,13-14H2,1-5H3;3-4,9,12-13,16,20H,5-8,10-11H2,1-2H3/t16-,19+;15-,19-;12-,16-/m100/s1
• InChIKey: ZMLQTLXXDKRFNW-UPMAYYKZSA-N
• XLogP: 9.88
• TPSA: 179.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.46
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (CID 162160865) is methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)CC1.COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)CC1.COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CNC[C@@H]2C)CC1.

What is the InChIKey of methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is ZMLQTLXXDKRFNW-UPMAYYKZSA-N. The full InChI is InChI=1S/C23H33FN2O5.C23H33FN2O4.C18H25FN2O2/c1-23(2,3)31-22(29)26-12-16(14-27)19(13-26)18-6-5-17(24)11-20(18)25-9-7-15(8-10-25)21(28)30-4;1-15-13-26(22(28)30-23(2,3)4)14-19(15)18-7-6-17(24)12-20(18)25-10-8-16(9-11-25)21(27)29-5;1-12-10-20-11-16(12)15-4-3-14(19)9-17(15)21-7-5-13(6-8-21)18(22)23-2/h5-6,11,15-16,19,27H,7-10,12-14H2,1-4H3;6-7,12,15-16,19H,8-11,13-14H2,1-5H3;3-4,9,12-13,16,20H,5-8,10-11H2,1-2H3/t16-,19+;15-,19-;12-,16-/m100/s1.

What are the key properties of methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?

methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 1177.46 g/mol, XLogP of 9.88, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 162160865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).