5-(4-methoxybutyl)azepane-2-carboxylic acid

C12H23NO3 — CID 69224160

IUPAC5-(4-methoxybutyl)azepane-2-carboxylic acid
SMILESCOCCCCC1CCNC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-16-9-3-2-4-10-5-6-11(12(14)15)13-8-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyOIFNBUMXBQKEHS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.65
Rot. Bonds6

About 5-(4-methoxybutyl)azepane-2-carboxylic acid

5-(4-methoxybutyl)azepane-2-carboxylic acid (PubChem CID 69224160) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(4-methoxybutyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxybutyl)azepane-2-carboxylic acid
PubChem CID69224160
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-(4-methoxybutyl)azepane-2-carboxylic acid
SMILESCOCCCCC1CCNC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-16-9-3-2-4-10-5-6-11(12(14)15)13-8-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyOIFNBUMXBQKEHS-UHFFFAOYSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.65
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

5-(cyclopropylmethyl)azepane-2-carboxylic acid
CID 18446400
4-(2-cyclopropylethyl)piperidine-2-carboxylic acid
CID 18446255
5-(3-methoxypropyl)pyrrolidine-2-carboxylic acid
CID 112574893
azetidine-2-carboxylic acid;hydrochloride
CID 45358168
(2S,4R)-4-(3-phosphonopropyl)piperidine-2-carboxylic acid
CID 21126371
5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid
CID 69222820
5-(hydroxymethyl)piperidine-2-carboxylic acid
CID 18320034
(2R)-N-(3-methoxypropyl)-N-methylpyrrolidine-2-carboxamide
CID 94912304
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
2-(2-methoxyethyl)-2-methyl-1,3-thiazinane-4-carboxylic acid
CID 80500615
4-(3-methylbutyl)piperidine-2-carboxylic acid
CID 82397672
N-(3-methoxypropyl)-N-methylpiperidine-2-carboxamide
CID 63008049

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutyl)azepane-2-carboxylic acid?
The IUPAC name of 5-(4-methoxybutyl)azepane-2-carboxylic acid (CID 69224160) is 5-(4-methoxybutyl)azepane-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxybutyl)azepane-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxybutyl)azepane-2-carboxylic acid is COCCCCC1CCNC(C(=O)O)CC1.
What is the InChIKey of 5-(4-methoxybutyl)azepane-2-carboxylic acid?
The InChIKey is OIFNBUMXBQKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-16-9-3-2-4-10-5-6-11(12(14)15)13-8-7-10/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 5-(4-methoxybutyl)azepane-2-carboxylic acid?
5-(4-methoxybutyl)azepane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)azepane-2-carboxylic acid is sourced from PubChem (CID 69224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).