tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid

C88H98F6N6O15 — CID 157147906

About tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid

tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid (PubChem CID 157147906) has the molecular formula C88H98F6N6O15 and a molecular weight of 1593.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid
• PubChem CID: 157147906
• Molecular Formula: C88H98F6N6O15
• Molecular Weight: 1593.77 g/mol
• Exact Mass: 1592.70
• IUPAC Name: tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid
• SMILES: CCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1CC.CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H36F2N2O5.C29H32F2N2O5.C28H30F2N2O5/c1-6-26-27(29(36)38-7-2)23(19-35(26)21-10-9-17-34(18-21)30(37)40-31(3,4)5)20-13-15-22(16-14-20)39-28-24(32)11-8-12-25(28)33;1-5-24-25(27(34)35)21(17-33(24)19-8-7-15-32(16-19)28(36)38-29(2,3)4)18-11-13-20(14-12-18)37-26-22(30)9-6-10-23(26)31;1-5-23-24(26(33)34)20(16-32(23)18-13-14-31(15-18)27(35)37-28(2,3)4)17-9-11-19(12-10-17)36-25-21(29)7-6-8-22(25)30/h8,11-16,19,21H,6-7,9-10,17-18H2,1-5H3;6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,34,35);6-12,16,18H,5,13-15H2,1-4H3,(H,33,34)/t21-;19-;18-/m111/s1
• InChIKey: AKXLKQITJGAZGX-QOBRRLAOSA-N
• XLogP: 21.26
• TPSA: 232.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.77
LogP ≤ 5	21.26
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 tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The IUPAC name of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid (CID 157147906) is tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid.

What is the SMILES notation for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The canonical SMILES for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid is CCOC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1CC.CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The InChIKey is AKXLKQITJGAZGX-QOBRRLAOSA-N. The full InChI is InChI=1S/C31H36F2N2O5.C29H32F2N2O5.C28H30F2N2O5/c1-6-26-27(29(36)38-7-2)23(19-35(26)21-10-9-17-34(18-21)30(37)40-31(3,4)5)20-13-15-22(16-14-20)39-28-24(32)11-8-12-25(28)33;1-5-24-25(27(34)35)21(17-33(24)19-8-7-15-32(16-19)28(36)38-29(2,3)4)18-11-13-20(14-12-18)37-26-22(30)9-6-10-23(26)31;1-5-23-24(26(33)34)20(16-32(23)18-13-14-31(15-18)27(35)37-28(2,3)4)17-9-11-19(12-10-17)36-25-21(29)7-6-8-22(25)30/h8,11-16,19,21H,6-7,9-10,17-18H2,1-5H3;6,9-14,17,19H,5,7-8,15-16H2,1-4H3,(H,34,35);6-12,16,18H,5,13-15H2,1-4H3,(H,33,34)/t21-;19-;18-/m111/s1.

What are the key properties of tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid has a molecular weight of 1593.77 g/mol, XLogP of 21.26, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-[4-(2,6-difluorophenoxy)phenyl]-3-ethoxycarbonyl-2-ethylpyrrol-1-yl]piperidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-3-carboxylic acid;4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 157147906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).