2-(1-octan-2-ylazetidin-3-yl)acetic acid

C13H25NO2 — CID 65069289

IUPAC2-(1-octan-2-ylazetidin-3-yl)acetic acid
SMILESCCCCCCC(C)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)14-9-12(10-14)8-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyAHPSGBNLHRWEFX-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds8

About 2-(1-octan-2-ylazetidin-3-yl)acetic acid

2-(1-octan-2-ylazetidin-3-yl)acetic acid (PubChem CID 65069289) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(1-octan-2-ylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-octan-2-ylazetidin-3-yl)acetic acid
PubChem CID65069289
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(1-octan-2-ylazetidin-3-yl)acetic acid
SMILESCCCCCCC(C)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)14-9-12(10-14)8-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyAHPSGBNLHRWEFX-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-methoxypropan-2-yl)azetidin-3-yl]acetic acid
CID 64616494
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
2-(4-octan-2-ylpiperazin-1-yl)propanoic acid
CID 65062156
2-[1-(2,6-dimethylheptan-4-yl)azetidin-3-yl]acetic acid
CID 114866965
3-(1-nonan-2-ylpiperidin-3-yl)butanoic acid
CID 81047869
6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
CID 79695121
5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211566
3-piperidin-1-ylnonanoic acid
CID 64527594
1-dodecan-2-ylpyrrolidine
CID 70871228
2-[1-(6,6,6-trifluorohexan-2-yl)piperidin-4-yl]acetic acid
CID 116536242
3-nonan-2-yl-1,3-oxazetidine
CID 134510422
propanoic acid;tetradecan-2-amine
CID 173174901

Frequently Asked Questions

What is the IUPAC name of 2-(1-octan-2-ylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-octan-2-ylazetidin-3-yl)acetic acid (CID 65069289) is 2-(1-octan-2-ylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-octan-2-ylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-octan-2-ylazetidin-3-yl)acetic acid is CCCCCCC(C)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-octan-2-ylazetidin-3-yl)acetic acid?
The InChIKey is AHPSGBNLHRWEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)14-9-12(10-14)8-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-octan-2-ylazetidin-3-yl)acetic acid?
2-(1-octan-2-ylazetidin-3-yl)acetic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octan-2-ylazetidin-3-yl)acetic acid is sourced from PubChem (CID 65069289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).