tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate

C26H37N3O4 — CID 178012737

About tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178012737) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 178012737
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cccc(Cc2ccn[nH]2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H37N3O4/c1-25(2,3)32-23(30)22(20-11-13-29(17-20)24(31)33-26(4,5)6)16-19-9-7-8-18(14-19)15-21-10-12-27-28-21/h7-10,12,14,20,22H,11,13,15-17H2,1-6H3,(H,27,28)/t20-,22-/m0/s1
• InChIKey: OMKNMCXDKRFBRI-UNMCSNQZSA-N
• XLogP: 4.76
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate (CID 178012737) is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cccc(Cc2ccn[nH]2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is OMKNMCXDKRFBRI-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-25(2,3)32-23(30)22(20-11-13-29(17-20)24(31)33-26(4,5)6)16-19-9-7-8-18(14-19)15-21-10-12-27-28-21/h7-10,12,14,20,22H,11,13,15-17H2,1-6H3,(H,27,28)/t20-,22-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178012737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).