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

C21H31NO5 — CID 15222920

IUPACmethyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-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@@H](C)O)N1Cc1ccccc1
InChIInChI=1S/C21H31NO5/c1-14(23)18(20(25)27-21(2,3)4)16-11-12-17(19(24)26-5)22(16)13-15-9-7-6-8-10-15/h6-10,14,16-18,23H,11-13H2,1-5H3/t14-,16-,17+,18+/m1/s1
InChIKeyJKACSNGCRWGYGC-BGTYHANMSA-N
MW377.48 g/mol
LogP2.53
Rot. Bonds6

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

methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 15222920) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
PubChem CID15222920
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-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@@H](C)O)N1Cc1ccccc1
InChIInChI=1S/C21H31NO5/c1-14(23)18(20(25)27-21(2,3)4)16-11-12-17(19(24)26-5)22(16)13-15-9-7-6-8-10-15/h6-10,14,16-18,23H,11-13H2,1-5H3/t14-,16-,17+,18+/m1/s1
InChIKeyJKACSNGCRWGYGC-BGTYHANMSA-N
XLogP2.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (CID 15222920) is methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-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,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-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@@H](C)O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is JKACSNGCRWGYGC-BGTYHANMSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(23)18(20(25)27-21(2,3)4)16-11-12-17(19(24)26-5)22(16)13-15-9-7-6-8-10-15/h6-10,14,16-18,23H,11-13H2,1-5H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-1-benzyl-5-[(2R,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.53, 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,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15222920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).