3-methyl-3-(3-methylazetidin-1-yl)butanoic acid

C9H17NO2 — CID 79694178

IUPAC3-methyl-3-(3-methylazetidin-1-yl)butanoic acid
SMILESCC1CN(C(C)(C)CC(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-7-5-10(6-7)9(2,3)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyGCOPILAZLQGZKJ-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.19
Rot. Bonds3

About 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid

3-methyl-3-(3-methylazetidin-1-yl)butanoic acid (PubChem CID 79694178) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-methylazetidin-1-yl)butanoic acid
PubChem CID79694178
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-methyl-3-(3-methylazetidin-1-yl)butanoic acid
SMILESCC1CN(C(C)(C)CC(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-7-5-10(6-7)9(2,3)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyGCOPILAZLQGZKJ-UHFFFAOYSA-N
XLogP1.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid (CID 79694178) is 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid is CC1CN(C(C)(C)CC(=O)O)C1.
What is the InChIKey of 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid?
The InChIKey is GCOPILAZLQGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-5-10(6-7)9(2,3)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid?
3-methyl-3-(3-methylazetidin-1-yl)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylazetidin-1-yl)butanoic acid is sourced from PubChem (CID 79694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).