1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate

C20H27NO7 — CID 16756738

IUPAC1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7/c1-20(2,3)28-17(22)13-26-15-10-16(18(23)25-4)21(11-15)19(24)27-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyAEFOLQWFKWOEOK-CVEARBPZSA-N
MW393.44 g/mol
LogP2.30
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 16756738) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID16756738
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7/c1-20(2,3)28-17(22)13-26-15-10-16(18(23)25-4)21(11-15)19(24)27-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyAEFOLQWFKWOEOK-CVEARBPZSA-N
XLogP2.30
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate (CID 16756738) is 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OCC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AEFOLQWFKWOEOK-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27NO7/c1-20(2,3)28-17(22)13-26-15-10-16(18(23)25-4)21(11-15)19(24)27-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 16756738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).