3-methylazetidine-1,3-dicarboxylic acid

C6H9NO4 — CID 91269893

IUPAC3-methylazetidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c1-6(4(8)9)2-7(3-6)5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyGSBRXQPKHYLOCC-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.07
Rot. Bonds1

About 3-methylazetidine-1,3-dicarboxylic acid

3-methylazetidine-1,3-dicarboxylic acid (PubChem CID 91269893) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-methylazetidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methylazetidine-1,3-dicarboxylic acid
PubChem CID91269893
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-methylazetidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c1-6(4(8)9)2-7(3-6)5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyGSBRXQPKHYLOCC-UHFFFAOYSA-N
XLogP0.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylazetidine-1,3-dicarboxylic acid?
The IUPAC name of 3-methylazetidine-1,3-dicarboxylic acid (CID 91269893) is 3-methylazetidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methylazetidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-methylazetidine-1,3-dicarboxylic acid is CC1(C(=O)O)CN(C(=O)O)C1.
What is the InChIKey of 3-methylazetidine-1,3-dicarboxylic acid?
The InChIKey is GSBRXQPKHYLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-6(4(8)9)2-7(3-6)5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-methylazetidine-1,3-dicarboxylic acid?
3-methylazetidine-1,3-dicarboxylic acid has a molecular weight of 159.14 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazetidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91269893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).