tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid

C28H30F3N3O5 — CID 118492369

About tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid

tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid (PubChem CID 118492369) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
• PubChem CID: 118492369
• Molecular Formula: C28H30F3N3O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.21
• IUPAC Name: tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
• SMILES: CC(C)(C)N(CCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21)C(=O)O
• InChI: InChI=1S/C28H30F3N3O5/c1-27(2,3)33(26(37)38)13-5-7-19-16-32-25(36)23-15-22(18-6-4-8-21(14-18)39-28(29,30)31)24(34(19)23)17-9-11-20(35)12-10-17/h4,6,8-12,14-15,19,35H,5,7,13,16H2,1-3H3,(H,32,36)(H,37,38)/t19-/m0/s1
• InChIKey: NGWPAYWTEJNINF-IBGZPJMESA-N
• XLogP: 6.27
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid (CID 118492369) is tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid is CC(C)(C)N(CCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21)C(=O)O.

What is the InChIKey of tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid?

The InChIKey is NGWPAYWTEJNINF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-27(2,3)33(26(37)38)13-5-7-19-16-32-25(36)23-15-22(18-6-4-8-21(14-18)39-28(29,30)31)24(34(19)23)17-9-11-20(35)12-10-17/h4,6,8-12,14-15,19,35H,5,7,13,16H2,1-3H3,(H,32,36)(H,37,38)/t19-/m0/s1.

What are the key properties of tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid?

tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid has a molecular weight of 545.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid is sourced from PubChem (CID 118492369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).