tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C22H34N2O5 — CID 53356506

About tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 53356506) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 53356506
• Molecular Formula: C22H34N2O5
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.25
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: CO[C@H]([C@@H](C)C(=O)NCCc1ccc(O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H34N2O5/c1-15(20(26)23-13-12-16-8-10-17(25)11-9-16)19(28-5)18-7-6-14-24(18)21(27)29-22(2,3)4/h8-11,15,18-19,25H,6-7,12-14H2,1-5H3,(H,23,26)/t15-,18+,19-/m1/s1
• InChIKey: LYOVLWDSDYYLJO-AYOQOUSVSA-N
• XLogP: 3.10
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 53356506) is tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)NCCc1ccc(O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is LYOVLWDSDYYLJO-AYOQOUSVSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-15(20(26)23-13-12-16-8-10-17(25)11-9-16)19(28-5)18-7-6-14-24(18)21(27)29-22(2,3)4/h8-11,15,18-19,25H,6-7,12-14H2,1-5H3,(H,23,26)/t15-,18+,19-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53356506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).