3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H15NO5S — CID 174597223

IUPAC3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1=C(C(=O)O)N2C(=O)CC2SC1
InChIInChI=1S/C12H15NO5S/c1-2-3-4-18-12(17)7-6-19-9-5-8(14)13(9)10(7)11(15)16/h9H,2-6H2,1H3,(H,15,16)
InChIKeyGLBDLRYTZHXYPB-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.97
Rot. Bonds5

About 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 174597223) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID174597223
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1=C(C(=O)O)N2C(=O)CC2SC1
InChIInChI=1S/C12H15NO5S/c1-2-3-4-18-12(17)7-6-19-9-5-8(14)13(9)10(7)11(15)16/h9H,2-6H2,1H3,(H,15,16)
InChIKeyGLBDLRYTZHXYPB-UHFFFAOYSA-N
XLogP0.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 161406211
2-(diethylamino)ethyl 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160694615
O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 154478041
(6S)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636673
3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67569070
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70515746
(6R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143301136
butyl (5Z)-4-butyl-2-hydroxy-5-(trimethylsilylmethylidene)cyclohexene-1-carboxylate
CID 54705465
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 174597223) is 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCOC(=O)C1=C(C(=O)O)N2C(=O)CC2SC1.
What is the InChIKey of 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GLBDLRYTZHXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-3-4-18-12(17)7-6-19-9-5-8(14)13(9)10(7)11(15)16/h9H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 174597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).