methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

C22H33NO5 — CID 15222919

IUPACmethyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1
InChIInChI=1S/C22H33NO5/c1-21(2,3)28-20(25)18(22(4,5)26)16-12-13-17(19(24)27-6)23(16)14-15-10-8-7-9-11-15/h7-11,16-18,26H,12-14H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyHHGSIJLSSFVHBE-SQNIBIBYSA-N
MW391.51 g/mol
LogP2.92
Rot. Bonds6

About methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 15222919) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
PubChem CID15222919
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namemethyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1
InChIInChI=1S/C22H33NO5/c1-21(2,3)28-20(25)18(22(4,5)26)16-12-13-17(19(24)27-6)23(16)14-15-10-8-7-9-11-15/h7-11,16-18,26H,12-14H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyHHGSIJLSSFVHBE-SQNIBIBYSA-N
XLogP2.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (CID 15222919) is methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H]([C@@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is HHGSIJLSSFVHBE-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-21(2,3)28-20(25)18(22(4,5)26)16-12-13-17(19(24)27-6)23(16)14-15-10-8-7-9-11-15/h7-11,16-18,26H,12-14H2,1-6H3/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-1-benzyl-5-[(2R)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15222919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).