trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate

C25H28IN3O4 — CID 90932269

About trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate (PubChem CID 90932269) has the molecular formula C25H28IN3O4 and a molecular weight of 561.42 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate
• PubChem CID: 90932269
• Molecular Formula: C25H28IN3O4
• Molecular Weight: 561.42 g/mol
• Exact Mass: 561.11
• IUPAC Name: trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate
• SMILES: Cc1cc([C@H]2C[C@@H]2C(=O)OC(C)(C)C)ccc1-c1noc(-c2cnc(OC(C)C)c(I)c2)n1
• InChI: InChI=1S/C25H28IN3O4/c1-13(2)31-23-20(26)10-16(12-27-23)22-28-21(29-33-22)17-8-7-15(9-14(17)3)18-11-19(18)24(30)32-25(4,5)6/h7-10,12-13,18-19H,11H2,1-6H3/t18-,19+/m1/s1
• InChIKey: NCUKJXBBZNZBSO-MOPGFXCFSA-N
• XLogP: 5.94
• TPSA: 87.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate (CID 90932269) is trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate is Cc1cc([C@H]2C[C@@H]2C(=O)OC(C)(C)C)ccc1-c1noc(-c2cnc(OC(C)C)c(I)c2)n1.

What is the InChIKey of trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?

The InChIKey is NCUKJXBBZNZBSO-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28IN3O4/c1-13(2)31-23-20(26)10-16(12-27-23)22-28-21(29-33-22)17-8-7-15(9-14(17)3)18-11-19(18)24(30)32-25(4,5)6/h7-10,12-13,18-19H,11H2,1-6H3/t18-,19+/m1/s1.

What are the key properties of trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate?

trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate has a molecular weight of 561.42 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-tert-butyl (1S,2S)-2-[4-[5-(5-iodo-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90932269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).