(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate

C10H13BrN2O5 — CID 54113835

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate
SMILESO=C(CBr)NCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13BrN2O5/c11-6-7(14)12-5-1-2-10(17)18-13-8(15)3-4-9(13)16/h3-4,15-16H,1-2,5-6H2,(H,12,14)
InChIKeyNIYHYVPSBJRDCR-UHFFFAOYSA-N
MW321.13 g/mol
LogP0.15
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate (PubChem CID 54113835) has the molecular formula C10H13BrN2O5 and a molecular weight of 321.13 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate
PubChem CID54113835
Molecular FormulaC10H13BrN2O5
Molecular Weight321.13 g/mol
Exact Mass320.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate
SMILESO=C(CBr)NCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13BrN2O5/c11-6-7(14)12-5-1-2-10(17)18-13-8(15)3-4-9(13)16/h3-4,15-16H,1-2,5-6H2,(H,12,14)
InChIKeyNIYHYVPSBJRDCR-UHFFFAOYSA-N
XLogP0.15
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 90873769
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate (CID 54113835) is (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate is O=C(CBr)NCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate?
The InChIKey is NIYHYVPSBJRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5/c11-6-7(14)12-5-1-2-10(17)18-13-8(15)3-4-9(13)16/h3-4,15-16H,1-2,5-6H2,(H,12,14).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate has a molecular weight of 321.13 g/mol, XLogP of 0.15, 6 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) 4-[(2-bromoacetyl)amino]butanoate is sourced from PubChem (CID 54113835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).