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

C29H32F3N3O5 — CID 118492446

About tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid (PubChem CID 118492446) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
• PubChem CID: 118492446
• Molecular Formula: C29H32F3N3O5
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.23
• IUPAC Name: tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-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(CO)cc3)n21)C(=O)O
• InChI: InChI=1S/C29H32F3N3O5/c1-28(2,3)34(27(38)39)13-5-7-21-16-33-26(37)24-15-23(20-6-4-8-22(14-20)40-29(30,31)32)25(35(21)24)19-11-9-18(17-36)10-12-19/h4,6,8-12,14-15,21,36H,5,7,13,16-17H2,1-3H3,(H,33,37)(H,38,39)/t21-/m0/s1
• InChIKey: AGUMQYAWKQEADR-NRFANRHFSA-N
• XLogP: 6.06
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	6.06
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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid (CID 118492446) is tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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(CO)cc3)n21)C(=O)O.

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

The InChIKey is AGUMQYAWKQEADR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-28(2,3)34(27(38)39)13-5-7-21-16-33-26(37)24-15-23(20-6-4-8-22(14-20)40-29(30,31)32)25(35(21)24)19-11-9-18(17-36)10-12-19/h4,6,8-12,14-15,21,36H,5,7,13,16-17H2,1-3H3,(H,33,37)(H,38,39)/t21-/m0/s1.

What are the key properties of tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 559.59 g/mol, XLogP of 6.06, 8 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-(hydroxymethyl)phenyl]-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 118492446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).