[6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate

C22H26F3N3O4S — CID 126504955

About [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate

[6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate (PubChem CID 126504955) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate
• PubChem CID: 126504955
• Molecular Formula: C22H26F3N3O4S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.16
• IUPAC Name: [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate
• SMILES: CC[C@@H](NC(=O)Oc1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)s1
• InChI: InChI=1S/C22H26F3N3O4S/c1-3-14(18-6-7-19(33-18)22(23,24)25)26-21(30)32-17-11-15(28-9-10-31-12-16(17)28)20(29)27-8-4-5-13(27)2/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3,(H,26,30)/t13-,14+/m0/s1
• InChIKey: NWDGMLXOPONDSY-UONOGXRCSA-N
• XLogP: 4.96
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate?

The IUPAC name of [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate (CID 126504955) is [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate.

What is the SMILES notation for [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate?

The canonical SMILES for [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate is CC[C@@H](NC(=O)Oc1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)s1.

What is the InChIKey of [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate?

The InChIKey is NWDGMLXOPONDSY-UONOGXRCSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-3-14(18-6-7-19(33-18)22(23,24)25)26-21(30)32-17-11-15(28-9-10-31-12-16(17)28)20(29)27-8-4-5-13(27)2/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3,(H,26,30)/t13-,14+/m0/s1.

What are the key properties of [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate?

[6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate has a molecular weight of 485.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate is sourced from PubChem (CID 126504955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).