1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate

C18H26BrN3O5 — CID 169121342

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121342) has the molecular formula C18H26BrN3O5 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 169121342
• Molecular Formula: C18H26BrN3O5
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.11
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: COCc1cc(Br)nc(N[C@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C18H26BrN3O5/c1-18(2,3)27-17(24)22-9-12(8-13(22)16(23)26-5)20-15-7-11(10-25-4)6-14(19)21-15/h6-7,12-13H,8-10H2,1-5H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: VYRCYKJAUBIHNL-STQMWFEESA-N
• XLogP: 2.95
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (CID 169121342) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is COCc1cc(Br)nc(N[C@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate?

The InChIKey is VYRCYKJAUBIHNL-STQMWFEESA-N. The full InChI is InChI=1S/C18H26BrN3O5/c1-18(2,3)27-17(24)22-9-12(8-13(22)16(23)26-5)20-15-7-11(10-25-4)6-14(19)21-15/h6-7,12-13H,8-10H2,1-5H3,(H,20,21)/t12-,13-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 444.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).