tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C24H38N2O5 — CID 147407217

About tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 147407217) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 147407217
• Molecular Formula: C24H38N2O5
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.28
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: CO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1cccc(C)c1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38N2O5/c1-15-10-8-11-18(14-15)20(27)17(3)25-22(28)16(2)21(30-7)19-12-9-13-26(19)23(29)31-24(4,5)6/h8,10-11,14,16-17,19-21,27H,9,12-13H2,1-7H3,(H,25,28)/t16-,17-,19+,20-,21-/m1/s1
• InChIKey: DPXBEKVJSYYTMX-JBYOPCTKSA-N
• XLogP: 3.58
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	3.58
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-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 147407217) is tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1cccc(C)c1)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is DPXBEKVJSYYTMX-JBYOPCTKSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-15-10-8-11-18(14-15)20(27)17(3)25-22(28)16(2)21(30-7)19-12-9-13-26(19)23(29)31-24(4,5)6/h8,10-11,14,16-17,19-21,27H,9,12-13H2,1-7H3,(H,25,28)/t16-,17-,19+,20-,21-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 3.58, 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-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147407217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).