tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate

C26H34N2O4 — CID 97253984

About tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate (PubChem CID 97253984) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 97253984
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate
• SMILES: Cc1ccc([C@H](O)CN[C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1
• InChI: InChI=1S/C26H34N2O4/c1-18-9-11-19(12-10-18)22(29)16-27-21-15-26(31-23-8-6-5-7-20(21)23)13-14-28(17-26)24(30)32-25(2,3)4/h5-12,21-22,27,29H,13-17H2,1-4H3/t21-,22-,26-/m1/s1
• InChIKey: XKHLZEVQOVFCAZ-XLGIIRLISA-N
• XLogP: 4.52
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate (CID 97253984) is tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate is Cc1ccc([C@H](O)CN[C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1.

What is the InChIKey of tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is XKHLZEVQOVFCAZ-XLGIIRLISA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18-9-11-19(12-10-18)22(29)16-27-21-15-26(31-23-8-6-5-7-20(21)23)13-14-28(17-26)24(30)32-25(2,3)4/h5-12,21-22,27,29H,13-17H2,1-4H3/t21-,22-,26-/m1/s1.

What are the key properties of tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate?

tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 97253984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).