3-(azocan-1-yl)-3-methylbutanoic acid

C12H23NO2 — CID 164650523

IUPAC3-(azocan-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,10-11(14)15)13-8-6-4-3-5-7-9-13/h3-10H2,1-2H3,(H,14,15)
InChIKeyUERWXZSCUVSLFU-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.51
Rot. Bonds3

About 3-(azocan-1-yl)-3-methylbutanoic acid

3-(azocan-1-yl)-3-methylbutanoic acid (PubChem CID 164650523) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(azocan-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(azocan-1-yl)-3-methylbutanoic acid
PubChem CID164650523
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(azocan-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,10-11(14)15)13-8-6-4-3-5-7-9-13/h3-10H2,1-2H3,(H,14,15)
InChIKeyUERWXZSCUVSLFU-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid
CID 164650526
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid
CID 64700411
3-(azepan-1-yl)-3-methylhexanoic acid
CID 64527906
3-methyl-3-(3-methylazetidin-1-yl)butanoic acid
CID 79694178
3-cyclopropyl-3-pyrrolidin-1-ylbutanoic acid
CID 64528337
3-methyl-3-pyrrolidin-1-ylhexanoic acid
CID 64528524
3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 114866800
1-(2,5-dimethyl-5-pyrrolidin-1-ylhexan-2-yl)piperidine
CID 155467667
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
3-(2,4-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527221
3-methyl-3-piperidin-1-ylbutanal
CID 102486553

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(azocan-1-yl)-3-methylbutanoic acid (CID 164650523) is 3-(azocan-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(azocan-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(azocan-1-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)N1CCCCCCC1.
What is the InChIKey of 3-(azocan-1-yl)-3-methylbutanoic acid?
The InChIKey is UERWXZSCUVSLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,10-11(14)15)13-8-6-4-3-5-7-9-13/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-(azocan-1-yl)-3-methylbutanoic acid?
3-(azocan-1-yl)-3-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 164650523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).