tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C24H34N2O5 — CID 178043480

About tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178043480) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 178043480
• Molecular Formula: C24H34N2O5
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.25
• IUPAC Name: tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C#N)cc(C[C@H](C(=O)OC(C)(C)C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C24H34N2O5/c1-23(2,3)30-21(27)20(13-16-10-17(14-25)12-19(11-16)29-7)18-8-9-26(15-18)22(28)31-24(4,5)6/h10-12,18,20H,8-9,13,15H2,1-7H3/t18-,20-/m0/s1
• InChIKey: ZJJKRBGEDLKQCA-ICSRJNTNSA-N
• XLogP: 4.32
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178043480) is tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is COc1cc(C#N)cc(C[C@H](C(=O)OC(C)(C)C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ZJJKRBGEDLKQCA-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-23(2,3)30-21(27)20(13-16-10-17(14-25)12-19(11-16)29-7)18-8-9-26(15-18)22(28)31-24(4,5)6/h10-12,18,20H,8-9,13,15H2,1-7H3/t18-,20-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178043480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).