(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate

C13H18N2O5 — CID 54176926

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H18N2O5/c1-2-10(16)14-9-5-3-4-6-13(19)20-15-11(17)7-8-12(15)18/h2,7-8,17-18H,1,3-6,9H2,(H,14,16)
InChIKeyOZATVXCRYHBOJP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.72
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate (PubChem CID 54176926) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
PubChem CID54176926
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H18N2O5/c1-2-10(16)14-9-5-3-4-6-13(19)20-15-11(17)7-8-12(15)18/h2,7-8,17-18H,1,3-6,9H2,(H,14,16)
InChIKeyOZATVXCRYHBOJP-UHFFFAOYSA-N
XLogP0.72
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate 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

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
N-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]-2,2,2-trifluoroacetamide
CID 91392457
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate (CID 54176926) is (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate is C=CC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate?
The InChIKey is OZATVXCRYHBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-10(16)14-9-5-3-4-6-13(19)20-15-11(17)7-8-12(15)18/h2,7-8,17-18H,1,3-6,9H2,(H,14,16).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate has a molecular weight of 282.30 g/mol, XLogP of 0.72, 8 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) 6-(prop-2-enoylamino)hexanoate is sourced from PubChem (CID 54176926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).