2-(azocan-1-yl)-2-ethylbutanoic acid

C13H25NO2 — CID 82238451

IUPAC2-(azocan-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1CCCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-13(4-2,12(15)16)14-10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyGYRMGNPTZXSGPB-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.90
Rot. Bonds4

About 2-(azocan-1-yl)-2-ethylbutanoic acid

2-(azocan-1-yl)-2-ethylbutanoic acid (PubChem CID 82238451) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(azocan-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(azocan-1-yl)-2-ethylbutanoic acid
PubChem CID82238451
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(azocan-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1CCCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-13(4-2,12(15)16)14-10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyGYRMGNPTZXSGPB-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79067804
2-(azepan-1-yl)-2-cyclopropylbutanoic acid
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3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one
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2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid
CID 114994067
2-ethyl-2-(2-methylmorpholin-4-yl)butanoic acid
CID 82238422
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360
2-(aziridin-1-yl)-2-butylheptanoic acid
CID 175159264
3-(azocan-1-yl)-3-methylbutanoic acid
CID 164650523
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
2-ethyl-1-(2-phenylcyclopropyl)-2-pyrrolidin-1-ylbutan-1-one
CID 116517097

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-2-ethylbutanoic acid?
The IUPAC name of 2-(azocan-1-yl)-2-ethylbutanoic acid (CID 82238451) is 2-(azocan-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(azocan-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(azocan-1-yl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-2-ethylbutanoic acid?
The InChIKey is GYRMGNPTZXSGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-13(4-2,12(15)16)14-10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-(azocan-1-yl)-2-ethylbutanoic acid?
2-(azocan-1-yl)-2-ethylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 82238451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).