(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C10H11NO3S — CID 70396333

IUPAC(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=CCC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C10H11NO3S/c1-2-3-7-6(10(13)14)5-11-8(12)4-9(11)15-7/h2,5,7,9H,1,3-4H2,(H,13,14)/t7?,9-/m1/s1
InChIKeyKNXDTTIWFRJIOZ-NHSZFOGYSA-N
MW225.27 g/mol
LogP1.20
Rot. Bonds3

About (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70396333) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70396333
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=CCC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C10H11NO3S/c1-2-3-7-6(10(13)14)5-11-8(12)4-9(11)15-7/h2,5,7,9H,1,3-4H2,(H,13,14)/t7?,9-/m1/s1
InChIKeyKNXDTTIWFRJIOZ-NHSZFOGYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

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Related Compounds

(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 151203717
(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70460860
(6R)-4-[(3-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70371258
(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70391627
sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173388992
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174346682
(6S)-3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 18339637
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67843065
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513
2-oxo-1-prop-2-enylpiperidine-4-carboxylic acid
CID 83636339

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70396333) is (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is C=CCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is KNXDTTIWFRJIOZ-NHSZFOGYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-3-7-6(10(13)14)5-11-8(12)4-9(11)15-7/h2,5,7,9H,1,3-4H2,(H,13,14)/t7?,9-/m1/s1.
What are the key properties of (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70396333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).