1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate

C17H16N2O7 — CID 54546875

IUPAC1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O7/c20-13-7-6-12(16(23)26-19-14(21)8-9-15(19)22)18(13)17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,12,21-22H,6-7,10H2/t12-/m0/s1
InChIKeyZHDFAPWBWMDYEU-LBPRGKRZSA-N
MW360.32 g/mol
LogP1.18
Rot. Bonds4

About 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 54546875) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID54546875
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O7/c20-13-7-6-12(16(23)26-19-14(21)8-9-15(19)22)18(13)17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,12,21-22H,6-7,10H2/t12-/m0/s1
InChIKeyZHDFAPWBWMDYEU-LBPRGKRZSA-N
XLogP1.18
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 54046003
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 121230078
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
CID 54304369
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate (CID 54546875) is 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate is O=C(On1c(O)ccc1O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZHDFAPWBWMDYEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O7/c20-13-7-6-12(16(23)26-19-14(21)8-9-15(19)22)18(13)17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,12,21-22H,6-7,10H2/t12-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 360.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54546875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).