1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid

C9H11NO2S — CID 4592905

IUPAC1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1cccs1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-3-4-10(8)6-7-2-1-5-13-7/h1-2,5,8H,3-4,6H2,(H,11,12)
InChIKeyXVKRXQQBVFPBOB-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.41
Rot. Bonds3

About 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid

1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 4592905) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid
PubChem CID4592905
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1cccs1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-3-4-10(8)6-7-2-1-5-13-7/h1-2,5,8H,3-4,6H2,(H,11,12)
InChIKeyXVKRXQQBVFPBOB-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid (CID 4592905) is 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid is O=C(O)C1CCN1Cc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid?
The InChIKey is XVKRXQQBVFPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)8-3-4-10(8)6-7-2-1-5-13-7/h1-2,5,8H,3-4,6H2,(H,11,12).
What are the key properties of 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid?
1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 4592905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).