tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

C27H33F3N4O5 — CID 140907409

About tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 140907409) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 140907409
• Molecular Formula: C27H33F3N4O5
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.24
• IUPAC Name: tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C27H33F3N4O5/c1-16-6-8-18(9-7-16)22(17(2)32-24(36)27(28,29)30)38-20-10-11-21(31-14-20)23(35)33-19-12-13-34(15-19)25(37)39-26(3,4)5/h6-11,14,17,19,22H,12-13,15H2,1-5H3,(H,32,36)(H,33,35)/t17-,19+,22-/m0/s1
• InChIKey: RULRZUGIPKMKHL-KPLVRAHFSA-N
• XLogP: 4.32
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 140907409) is tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is RULRZUGIPKMKHL-KPLVRAHFSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-16-6-8-18(9-7-16)22(17(2)32-24(36)27(28,29)30)38-20-10-11-21(31-14-20)23(35)33-19-12-13-34(15-19)25(37)39-26(3,4)5/h6-11,14,17,19,22H,12-13,15H2,1-5H3,(H,32,36)(H,33,35)/t17-,19+,22-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 550.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140907409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).