1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate

C27H34FN3O6 — CID 118045509

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 118045509) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 118045509
• Molecular Formula: C27H34FN3O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34FN3O6/c1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30)/t17-,21-/m0/s1
• InChIKey: UOPVJMIZLZZNPU-UWJYYQICSA-N
• XLogP: 4.69
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate (CID 118045509) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is UOPVJMIZLZZNPU-UWJYYQICSA-N. The full InChI is InChI=1S/C27H34FN3O6/c1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30)/t17-,21-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 515.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118045509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).