tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate

C28H41NO5 — CID 158944495

About tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 158944495) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 158944495
• Molecular Formula: C28H41NO5
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.30
• IUPAC Name: tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(CC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H41NO5/c1-27(2,3)33-25(31)21-14-12-19(13-15-21)18-23(30)24-22(20-10-8-7-9-11-20)16-17-29(24)26(32)34-28(4,5)6/h12-15,20,22,24H,7-11,16-18H2,1-6H3/t22-,24-/m0/s1
• InChIKey: JKQPHQYVAOGPLJ-UPVQGACJSA-N
• XLogP: 5.96
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate (CID 158944495) is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)c1ccc(CC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate?

The InChIKey is JKQPHQYVAOGPLJ-UPVQGACJSA-N. The full InChI is InChI=1S/C28H41NO5/c1-27(2,3)33-25(31)21-14-12-19(13-15-21)18-23(30)24-22(20-10-8-7-9-11-20)16-17-29(24)26(32)34-28(4,5)6/h12-15,20,22,24H,7-11,16-18H2,1-6H3/t22-,24-/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158944495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).