benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate

C13H13NO5 — CID 146290050

IUPACbenzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate
SMILESCC1=CC(=O)N(O)C1OC(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5/c1-9-7-11(15)14(17)12(9)19-13(16)18-8-10-5-3-2-4-6-10/h2-7,12,17H,8H2,1H3
InChIKeyAROZZWGTSBHCOH-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.84
Rot. Bonds3

About benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate

benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate (PubChem CID 146290050) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate
PubChem CID146290050
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namebenzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate
SMILESCC1=CC(=O)N(O)C1OC(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5/c1-9-7-11(15)14(17)12(9)19-13(16)18-8-10-5-3-2-4-6-10/h2-7,12,17H,8H2,1H3
InChIKeyAROZZWGTSBHCOH-UHFFFAOYSA-N
XLogP1.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl acetate
CID 88811715
benzyl acetate
CID 8785
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586

Frequently Asked Questions

What is the IUPAC name of benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate?
The IUPAC name of benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate (CID 146290050) is benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate.
What is the SMILES notation for benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate?
The canonical SMILES for benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate is CC1=CC(=O)N(O)C1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate?
The InChIKey is AROZZWGTSBHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-9-7-11(15)14(17)12(9)19-13(16)18-8-10-5-3-2-4-6-10/h2-7,12,17H,8H2,1H3.
What are the key properties of benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate?
benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate has a molecular weight of 263.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate is sourced from PubChem (CID 146290050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).