5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C14H25NO4 — CID 116634322

IUPAC5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCCCC1CO
InChIInChI=1S/C14H25NO4/c1-14(2,9-13(18)19)8-12(17)15-7-5-3-4-6-11(15)10-16/h11,16H,3-10H2,1-2H3,(H,18,19)
InChIKeyFHYTWHIRBPYSBU-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.64
Rot. Bonds5

About 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 116634322) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID116634322
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCCCC1CO
InChIInChI=1S/C14H25NO4/c1-14(2,9-13(18)19)8-12(17)15-7-5-3-4-6-11(15)10-16/h11,16H,3-10H2,1-2H3,(H,18,19)
InChIKeyFHYTWHIRBPYSBU-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid 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

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55135986
5-[2-(2-hydroxyethyl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55156728
5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933577
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
2-[tert-butyl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 79256836
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 116634322) is 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCCCCC1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is FHYTWHIRBPYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,9-13(18)19)8-12(17)15-7-5-3-4-6-11(15)10-16/h11,16H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 116634322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).