[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate

C16H17NO7 — CID 91543114

IUPAC[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h3-10,15,18-19H,1-2H3
InChIKeyQBKRNZUWVMESAP-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.30
Rot. Bonds5

About [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate

[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate (PubChem CID 91543114) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
PubChem CID91543114
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h3-10,15,18-19H,1-2H3
InChIKeyQBKRNZUWVMESAP-UHFFFAOYSA-N
XLogP2.30
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate
CID 91119959
4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
CID 123762237
1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 123837591
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
1-phenylethyl benzoate
CID 174857426
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1,1,1-trichloropropan-2-yl benzoate
CID 569862
propan-2-yl 4-benzoyloxybenzoate
CID 17160844

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate?
The IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate (CID 91543114) is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate.
What is the SMILES notation for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate?
The canonical SMILES for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate is CC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)c1ccccc1.
What is the InChIKey of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate?
The InChIKey is QBKRNZUWVMESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h3-10,15,18-19H,1-2H3.
What are the key properties of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate?
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate has a molecular weight of 335.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate is sourced from PubChem (CID 91543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).