(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate

C15H19N3O5 — CID 123930671

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate
SMILESO=C(CN1C(=O)NC2CCC=CCCC21)On1c(O)ccc1O
InChIInChI=1S/C15H19N3O5/c19-12-7-8-13(20)18(12)23-14(21)9-17-11-6-4-2-1-3-5-10(11)16-15(17)22/h1-2,7-8,10-11,19-20H,3-6,9H2,(H,16,22)
InChIKeyYZVGTFJOPQYZHH-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.75
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate (PubChem CID 123930671) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate
PubChem CID123930671
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate
SMILESO=C(CN1C(=O)NC2CCC=CCCC21)On1c(O)ccc1O
InChIInChI=1S/C15H19N3O5/c19-12-7-8-13(20)18(12)23-14(21)9-17-11-6-4-2-1-3-5-10(11)16-15(17)22/h1-2,7-8,10-11,19-20H,3-6,9H2,(H,16,22)
InChIKeyYZVGTFJOPQYZHH-UHFFFAOYSA-N
XLogP0.75
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]carbamoylamino]acetate
CID 54291389
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
CID 90802341
(2,5-dihydroxypyrrol-1-yl) N-[(1R)-2-methyl-1-(pyrrolidine-2-carbonylamino)propyl]carbamate
CID 90804640
(2,5-Dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate
CID 91125260
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
CID 91208863
(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
CID 123261239
(2,5-Dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate
CID 123404977
(2,5-dihydroxypyrrol-1-yl) 6-[(4R,5S)-3,5-dimethyl-2-oxoimidazolidin-4-yl]hexanoate
CID 123779721
(2,5-Dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate
CID 123790119
(2,5-Dihydroxypyrrol-1-yl) 6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoate
CID 124016107
(2,5-dihydroxypyrrol-1-yl) 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoate
CID 124034798

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate (CID 123930671) is (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate is O=C(CN1C(=O)NC2CCC=CCCC21)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate?
The InChIKey is YZVGTFJOPQYZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-12-7-8-13(20)18(12)23-14(21)9-17-11-6-4-2-1-3-5-10(11)16-15(17)22/h1-2,7-8,10-11,19-20H,3-6,9H2,(H,16,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate has a molecular weight of 321.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate is sourced from PubChem (CID 123930671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).