1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid

C12H23NO3 — CID 79354871

IUPAC1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
SMILESCC(C)(O)CCN1CCCCCC1C(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,16)7-9-13-8-5-3-4-6-10(13)11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15)
InChIKeyXPMYBZYRTGNKLJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.48
Rot. Bonds4

About 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid

1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid (PubChem CID 79354871) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
PubChem CID79354871
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
SMILESCC(C)(O)CCN1CCCCCC1C(=O)O
InChIInChI=1S/C12H23NO3/c1-12(2,16)7-9-13-8-5-3-4-6-10(13)11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15)
InChIKeyXPMYBZYRTGNKLJ-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 79355389
1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
CID 114239890
1-(3-hydroxy-3-methylbutyl)piperidine-2-carbothioamide
CID 79354742
(2S)-1-(2,2-dimethylpropyl)piperidine-2-carboxylic acid
CID 139572604
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
1-(2-propoxyethyl)azepane-2-carboxylic acid
CID 106454718
1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
CID 114239893
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-2-carboxylic acid
CID 43441253
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid (CID 79354871) is 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid is CC(C)(O)CCN1CCCCCC1C(=O)O.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid?
The InChIKey is XPMYBZYRTGNKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,16)7-9-13-8-5-3-4-6-10(13)11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid?
1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid is sourced from PubChem (CID 79354871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).