tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate

C28H31ClN4O4 — CID 89033854

About tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate

tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate (PubChem CID 89033854) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate
• PubChem CID: 89033854
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate
• SMILES: COCc1cc(-c2nc(C3=CC(Cl)C(NCC(=O)OC(C)(C)C)N=C3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C28H31ClN4O4/c1-17-8-6-7-9-21(17)22-11-10-18(12-20(22)16-35-5)27-32-25(33-37-27)19-13-23(29)26(30-14-19)31-15-24(34)36-28(2,3)4/h6-14,23,26,31H,15-16H2,1-5H3
• InChIKey: ZBWGBICHHBSASC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate (CID 89033854) is tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate is COCc1cc(-c2nc(C3=CC(Cl)C(NCC(=O)OC(C)(C)C)N=C3)no2)ccc1-c1ccccc1C.

What is the InChIKey of tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate?

The InChIKey is ZBWGBICHHBSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-17-8-6-7-9-21(17)22-11-10-18(12-20(22)16-35-5)27-32-25(33-37-27)19-13-23(29)26(30-14-19)31-15-24(34)36-28(2,3)4/h6-14,23,26,31H,15-16H2,1-5H3.

What are the key properties of tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate?

tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate has a molecular weight of 523.03 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate is sourced from PubChem (CID 89033854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).