(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H15NO3S — CID 163938661

IUPAC(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C11H15NO3S/c1-2-3-4-7-5-8(11(14)15)12-9(13)6-10(12)16-7/h5,7,10H,2-4,6H2,1H3,(H,14,15)/t7?,10-/m1/s1
InChIKeyRPAXTFMZZPGOTG-OMNKOJBGSA-N
MW241.31 g/mol
LogP1.82
Rot. Bonds4

About (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163938661) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID163938661
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C11H15NO3S/c1-2-3-4-7-5-8(11(14)15)12-9(13)6-10(12)16-7/h5,7,10H,2-4,6H2,1H3,(H,14,15)/t7?,10-/m1/s1
InChIKeyRPAXTFMZZPGOTG-OMNKOJBGSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
CID 172819810
(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398229
(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67807969
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 154478041
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
3-butyl-1-hydroxypyrrolidine-2,5-dione
CID 59622423
(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67908489

Frequently Asked Questions

What is the IUPAC name of (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163938661) is (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1.
What is the InChIKey of (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RPAXTFMZZPGOTG-OMNKOJBGSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-3-4-7-5-8(11(14)15)12-9(13)6-10(12)16-7/h5,7,10H,2-4,6H2,1H3,(H,14,15)/t7?,10-/m1/s1.
What are the key properties of (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163938661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).