2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H22N2O4 — CID 102658222

IUPAC2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CCCCCN)C1
InChIInChI=1S/C12H22N2O4/c1-12(18-7-11(16)17)8-14(9-12)10(15)5-3-2-4-6-13/h2-9,13H2,1H3,(H,16,17)
InChIKeyJYNSUERLMDATCE-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.21
Rot. Bonds8

About 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658222) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658222
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CCCCCN)C1
InChIInChI=1S/C12H22N2O4/c1-12(18-7-11(16)17)8-14(9-12)10(15)5-3-2-4-6-13/h2-9,13H2,1H3,(H,16,17)
InChIKeyJYNSUERLMDATCE-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(3-aminopropyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659532
2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657646
2-[1-[3-(tert-butylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658309
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
CID 91109495
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660
1-(7-aminoheptanoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123998

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658222) is 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CCCCCN)C1.
What is the InChIKey of 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is JYNSUERLMDATCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(18-7-11(16)17)8-14(9-12)10(15)5-3-2-4-6-13/h2-9,13H2,1H3,(H,16,17).
What are the key properties of 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).