3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid

C10H11NO4S — CID 115184971

IUPAC3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2cccs2)COC1
InChIInChI=1S/C10H11NO4S/c12-8(10(9(13)14)5-15-6-10)11-4-7-2-1-3-16-7/h1-3H,4-6H2,(H,11,12)(H,13,14)
InChIKeyMCUJYMKNPOBXMC-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.47
Rot. Bonds4

About 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid

3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid (PubChem CID 115184971) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
PubChem CID115184971
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2cccs2)COC1
InChIInChI=1S/C10H11NO4S/c12-8(10(9(13)14)5-15-6-10)11-4-7-2-1-3-16-7/h1-3H,4-6H2,(H,11,12)(H,13,14)
InChIKeyMCUJYMKNPOBXMC-UHFFFAOYSA-N
XLogP0.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096590
1-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2517264
1-(hydroxymethyl)-N-(thiophen-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184040
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
4-amino-3-methyl-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 66248831
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
1-ethyl-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 174883213
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid (CID 115184971) is 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid is O=C(O)C1(C(=O)NCc2cccs2)COC1.
What is the InChIKey of 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid?
The InChIKey is MCUJYMKNPOBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-8(10(9(13)14)5-15-6-10)11-4-7-2-1-3-16-7/h1-3H,4-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid?
3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 115184971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).