1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate

C17H21NO5 — CID 118865465

IUPAC1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-15(20)14-13(19)9-10-18(14)16(21)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyYHHXGFYPEQWRAA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.31
Rot. Bonds3

About 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 118865465) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID118865465
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-15(20)14-13(19)9-10-18(14)16(21)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyYHHXGFYPEQWRAA-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate (CID 118865465) is 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YHHXGFYPEQWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-15(20)14-13(19)9-10-18(14)16(21)22-11-12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118865465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).