1-(4-hydroxybutyl)azepane-2-carboxylic acid

C11H21NO3 — CID 64563148

IUPAC1-(4-hydroxybutyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCCCO
InChIInChI=1S/C11H21NO3/c13-9-5-4-8-12-7-3-1-2-6-10(12)11(14)15/h10,13H,1-9H2,(H,14,15)
InChIKeyAQLGJJHQMTWYDV-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.09
Rot. Bonds5

About 1-(4-hydroxybutyl)azepane-2-carboxylic acid

1-(4-hydroxybutyl)azepane-2-carboxylic acid (PubChem CID 64563148) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutyl)azepane-2-carboxylic acid
PubChem CID64563148
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1-(4-hydroxybutyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCCCO
InChIInChI=1S/C11H21NO3/c13-9-5-4-8-12-7-3-1-2-6-10(12)11(14)15/h10,13H,1-9H2,(H,14,15)
InChIKeyAQLGJJHQMTWYDV-UHFFFAOYSA-N
XLogP1.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
1-[1-(5-hydroxypentyl)piperidin-2-yl]ethanone
CID 63844463
1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
CID 114239890
1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
CID 114239893
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
CID 79354871
CID 172742310
CID 172742310
(2S)-1-(3-hydroxypropyl)pyrrolidine-2-carboxamide
CID 45116058
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-hydroxybutyl)azepane-2-carboxylic acid (CID 64563148) is 1-(4-hydroxybutyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-hydroxybutyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)azepane-2-carboxylic acid?
The InChIKey is AQLGJJHQMTWYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c13-9-5-4-8-12-7-3-1-2-6-10(12)11(14)15/h10,13H,1-9H2,(H,14,15).
What are the key properties of 1-(4-hydroxybutyl)azepane-2-carboxylic acid?
1-(4-hydroxybutyl)azepane-2-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64563148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).