tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate

C24H33F3N4O5 — CID 167192601

About tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate (PubChem CID 167192601) has the molecular formula C24H33F3N4O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
• PubChem CID: 167192601
• Molecular Formula: C24H33F3N4O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.24
• IUPAC Name: tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
• SMILES: C=C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33F3N4O5/c1-5-17(29-22(33)36-23(2,3)4)15-34-10-7-20(32)30-8-9-31-18(14-30)6-11-35-19-12-16(24(25,26)27)13-28-21(19)31/h5,12-13,17-18H,1,6-11,14-15H2,2-4H3,(H,29,33)/t17-,18?/m0/s1
• InChIKey: PCQIMEOIVFQBHK-ZENAZSQFSA-N
• XLogP: 3.39
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
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)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate (CID 167192601) is tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate is C=C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate?

The InChIKey is PCQIMEOIVFQBHK-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H33F3N4O5/c1-5-17(29-22(33)36-23(2,3)4)15-34-10-7-20(32)30-8-9-31-18(14-30)6-11-35-19-12-16(24(25,26)27)13-28-21(19)31/h5,12-13,17-18H,1,6-11,14-15H2,2-4H3,(H,29,33)/t17-,18?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate has a molecular weight of 514.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate is sourced from PubChem (CID 167192601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).