tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate

C27H40F3N3O5 — CID 90694122

About tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate (PubChem CID 90694122) has the molecular formula C27H40F3N3O5 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
• PubChem CID: 90694122
• Molecular Formula: C27H40F3N3O5
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.29
• IUPAC Name: tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCOc1ccc(C2(C(F)(F)F)N=N2)cc1
• InChI: InChI=1S/C27H40F3N3O5/c1-25(2,3)38-24(36)31-22(19-34)23(35)13-11-9-7-5-4-6-8-10-12-18-37-21-16-14-20(15-17-21)26(32-33-26)27(28,29)30/h11,13-17,22-23,34-35H,4-10,12,18-19H2,1-3H3,(H,31,36)/t22-,23+/m0/s1
• InChIKey: OPJSWAPXRIQTQK-XZOQPEGZSA-N
• XLogP: 6.17
• TPSA: 112.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate (CID 90694122) is tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCOc1ccc(C2(C(F)(F)F)N=N2)cc1.

What is the InChIKey of tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate?

The InChIKey is OPJSWAPXRIQTQK-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H40F3N3O5/c1-25(2,3)38-24(36)31-22(19-34)23(35)13-11-9-7-5-4-6-8-10-12-18-37-21-16-14-20(15-17-21)26(32-33-26)27(28,29)30/h11,13-17,22-23,34-35H,4-10,12,18-19H2,1-3H3,(H,31,36)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate?

tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate has a molecular weight of 543.63 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate is sourced from PubChem (CID 90694122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).