1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

C11H13NO3S — CID 62096590

IUPAC1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2cccs2)CCC1
InChIInChI=1S/C11H13NO3S/c13-9(11(10(14)15)4-2-5-11)12-7-8-3-1-6-16-8/h1,3,6H,2,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyWCKLTWNVXLIITL-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.62
Rot. Bonds4

About 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 62096590) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID62096590
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2cccs2)CCC1
InChIInChI=1S/C11H13NO3S/c13-9(11(10(14)15)4-2-5-11)12-7-8-3-1-6-16-8/h1,3,6H,2,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyWCKLTWNVXLIITL-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
CID 115184971
1-(hydroxymethyl)-N-(thiophen-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184040
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
1-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2517264
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-ethyl-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 174883213
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615
1-[(6-methyl-2-pyridinyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62307208
1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea
CID 122276524
3-phenyl-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 52990919

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 62096590) is 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCc2cccs2)CCC1.
What is the InChIKey of 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is WCKLTWNVXLIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-9(11(10(14)15)4-2-5-11)12-7-8-3-1-6-16-8/h1,3,6H,2,4-5,7H2,(H,12,13)(H,14,15).
What are the key properties of 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).