tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate

C23H30F3N3O4 — CID 58916525

About tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate (PubChem CID 58916525) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate
• PubChem CID: 58916525
• Molecular Formula: C23H30F3N3O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.22
• IUPAC Name: tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate
• SMILES: CC(C)[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C=C[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H30F3N3O4/c1-14(2)22(7-6-16(12-22)27-20(32)33-21(3,4)5)19(31)28-8-9-29-17(13-28)10-15(11-18(29)30)23(24,25)26/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3,(H,27,32)/t16-,22+/m1/s1
• InChIKey: WWQCFGKITPDSBM-ZHRRBRCNSA-N
• XLogP: 3.70
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate (CID 58916525) is tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate is CC(C)[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C=C[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate?

The InChIKey is WWQCFGKITPDSBM-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-14(2)22(7-6-16(12-22)27-20(32)33-21(3,4)5)19(31)28-8-9-29-17(13-28)10-15(11-18(29)30)23(24,25)26/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3,(H,27,32)/t16-,22+/m1/s1.

What are the key properties of tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate?

tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate has a molecular weight of 469.50 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 58916525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).