(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate

C14H18N4O4 — CID 123261239

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
SMILESO=C(CN1N=NC2CC/C=C\CCC21)On1c(O)ccc1O
InChIInChI=1S/C14H18N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,10-11,19-20H,3-6,9H2/b2-1-
InChIKeyDNWPLURPESJPAB-UPHRSURJSA-N
MW306.32 g/mol
LogP1.40
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate (PubChem CID 123261239) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
PubChem CID123261239
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
SMILESO=C(CN1N=NC2CC/C=C\CCC21)On1c(O)ccc1O
InChIInChI=1S/C14H18N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,10-11,19-20H,3-6,9H2/b2-1-
InChIKeyDNWPLURPESJPAB-UPHRSURJSA-N
XLogP1.40
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-Dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54343922
2-[3-(2,5-Dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54454678
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 90706187
2-[4,10-Bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90779802
(2,5-Dihydroxypyrrol-1-yl) 2-(2,6-dimethylpiperidin-1-yl)acetate
CID 91168756
2-[Carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
CID 91491216
(2,5-Dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
CID 91532803
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 91568778
2-[4-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123369647
(2,5-Dihydroxypyrrol-1-yl) 2-(4,5,8,9-tetrahydrocycloocta[d]triazol-3-yl)acetate
CID 123615294
2-[4-(Carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123811976
(2,5-dihydroxypyrrol-1-yl) 2-(2-oxo-3a,4,5,8,9,9a-hexahydro-1H-cycloocta[d]imidazol-3-yl)acetate
CID 123930671

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate (CID 123261239) is (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate is O=C(CN1N=NC2CC/C=C\CCC21)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate?
The InChIKey is DNWPLURPESJPAB-UPHRSURJSA-N. The full InChI is InChI=1S/C14H18N4O4/c19-12-7-8-13(20)18(12)22-14(21)9-17-11-6-4-2-1-3-5-10(11)15-16-17/h1-2,7-8,10-11,19-20H,3-6,9H2/b2-1-.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate has a molecular weight of 306.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate is sourced from PubChem (CID 123261239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).