4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H21NO4 — CID 104891488

IUPAC4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H21NO4/c1-9(10(2)13(17)18)12(16)14-7-5-3-4-6-11(14)8-15/h11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyMOIAYEHJCGABFC-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.17
Rot. Bonds3

About 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104891488) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104891488
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H21NO4/c1-9(10(2)13(17)18)12(16)14-7-5-3-4-6-11(14)8-15/h11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyMOIAYEHJCGABFC-UHFFFAOYSA-N
XLogP1.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329
3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897379
1-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 61409138
(3S)-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125270
1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 61407742
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104891488) is 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MOIAYEHJCGABFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(10(2)13(17)18)12(16)14-7-5-3-4-6-11(14)8-15/h11,15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104891488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).