[(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C25H29F3N4O4 — CID 122579196

About [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 122579196) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

• Compound Name: [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• PubChem CID: 122579196
• Molecular Formula: C25H29F3N4O4
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.21
• IUPAC Name: [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• SMILES: C[C@@H]1C(OCc2ccccc2)C(O/C(=N/c2ccccc2)C(F)(F)F)OC(COCN=[N+]=[N-])C1(C)C
• InChI: InChI=1S/C25H29F3N4O4/c1-17-21(34-14-18-10-6-4-7-11-18)22(35-20(24(17,2)3)15-33-16-30-32-29)36-23(25(26,27)28)31-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/b31-23+/t17-,20?,21?,22?/m1/s1
• InChIKey: YGZKWEHIQORLEZ-IBXAQBOESA-N
• XLogP: 6.55
• TPSA: 98.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The IUPAC name of [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 122579196) is [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

What is the SMILES notation for [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The canonical SMILES for [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is C[C@@H]1C(OCc2ccccc2)C(O/C(=N/c2ccccc2)C(F)(F)F)OC(COCN=[N+]=[N-])C1(C)C.

What is the InChIKey of [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The InChIKey is YGZKWEHIQORLEZ-IBXAQBOESA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-17-21(34-14-18-10-6-4-7-11-18)22(35-20(24(17,2)3)15-33-16-30-32-29)36-23(25(26,27)28)31-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/b31-23+/t17-,20?,21?,22?/m1/s1.

What are the key properties of [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

[(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 506.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 122579196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).