tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate

C22H30F3N3O5 — CID 23533691

About tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate

tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate (PubChem CID 23533691) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate
• PubChem CID: 23533691
• Molecular Formula: C22H30F3N3O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.21
• IUPAC Name: tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate
• SMILES: CC(O)C1(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3[O-])C2)CCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C22H30F3N3O5/c1-13(29)21(7-5-16(10-21)26-19(31)33-20(2,3)4)18(30)27-8-6-17-14(11-27)9-15(12-28(17)32)22(23,24)25/h9,12-13,16,29H,5-8,10-11H2,1-4H3,(H,26,31)
• InChIKey: TUCOCMIOXOYYJZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate (CID 23533691) is tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate is CC(O)C1(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3[O-])C2)CCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate?

The InChIKey is TUCOCMIOXOYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O5/c1-13(29)21(7-5-16(10-21)26-19(31)33-20(2,3)4)18(30)27-8-6-17-14(11-27)9-15(12-28(17)32)22(23,24)25/h9,12-13,16,29H,5-8,10-11H2,1-4H3,(H,26,31).

What are the key properties of tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate?

tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate has a molecular weight of 473.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1-hydroxyethyl)-3-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 23533691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).