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

C14H21NO7 — CID 91119959

IUPAC[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C(C)(C)C
InChIInChI=1S/C14H21NO7/c1-8(2)11(20-12(18)14(3,4)5)21-13(19)22-15-9(16)6-7-10(15)17/h6-8,11,16-17H,1-5H3
InChIKeyYDQVQQBAZUJGRG-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.04
Rot. Bonds4

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

[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 91119959) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate
PubChem CID91119959
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C(C)(C)C
InChIInChI=1S/C14H21NO7/c1-8(2)11(20-12(18)14(3,4)5)21-13(19)22-15-9(16)6-7-10(15)17/h6-8,11,16-17H,1-5H3
InChIKeyYDQVQQBAZUJGRG-UHFFFAOYSA-N
XLogP2.04
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate (CID 91119959) is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate is CC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C(C)(C)C.
What is the InChIKey of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate?
The InChIKey is YDQVQQBAZUJGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO7/c1-8(2)11(20-12(18)14(3,4)5)21-13(19)22-15-9(16)6-7-10(15)17/h6-8,11,16-17H,1-5H3.
What are the key properties of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate?
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 315.32 g/mol, XLogP of 2.04, 4 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 91119959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).