(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C31H36N4O3 — CID 44567822

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44567822) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 44567822
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2cccc(-c3ccccc3)c2)nn1
• InChI: InChI=1S/C31H36N4O3/c1-23(20-29-15-16-30(38-29)24(2)31(36)34-17-6-7-18-34)35-22-27(32-33-35)13-9-19-37-28-14-8-12-26(21-28)25-10-4-3-5-11-25/h3-5,8,10-12,14,21-24,29-30H,6-7,15-20H2,1-2H3/t23-,24-,29+,30-/m1/s1
• InChIKey: WQFYHGHHRWXTFN-IECCPQQKSA-N
• XLogP: 5.13
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44567822) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2cccc(-c3ccccc3)c2)nn1.

What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is WQFYHGHHRWXTFN-IECCPQQKSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-23(20-29-15-16-30(38-29)24(2)31(36)34-17-6-7-18-34)35-22-27(32-33-35)13-9-19-37-28-14-8-12-26(21-28)25-10-4-3-5-11-25/h3-5,8,10-12,14,21-24,29-30H,6-7,15-20H2,1-2H3/t23-,24-,29+,30-/m1/s1.

What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 512.65 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).