(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H12NO4S+ — CID 172789484

IUPAC(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C[S+](C)[C@H]12
InChIInChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-5(9(13)14)3-15(2)8(6)10/h3-4,6,8,11H,1-2H3/p+1/t4-,6?,8-,15?/m1/s1
InChIKeyPJAYEAPSGCEZHT-GJAGTZDDSA-O
MW230.26 g/mol
LogP-0.66
Rot. Bonds2

About (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 172789484) has the molecular formula C9H12NO4S+ and a molecular weight of 230.26 g/mol. Its IUPAC name is (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID172789484
Molecular FormulaC9H12NO4S+
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C[S+](C)[C@H]12
InChIInChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-5(9(13)14)3-15(2)8(6)10/h3-4,6,8,11H,1-2H3/p+1/t4-,6?,8-,15?/m1/s1
InChIKeyPJAYEAPSGCEZHT-GJAGTZDDSA-O
XLogP-0.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methoxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70459127
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(4S,6S)-3-[(1S)-1-acetyloxy-2-methylpropyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 101005056
methyl (5R)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479755
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
CID 70510698
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67833474

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 172789484) is (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C[S+](C)[C@H]12.
What is the InChIKey of (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PJAYEAPSGCEZHT-GJAGTZDDSA-O. The full InChI is InChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-5(9(13)14)3-15(2)8(6)10/h3-4,6,8,11H,1-2H3/p+1/t4-,6?,8-,15?/m1/s1.
What are the key properties of (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 172789484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).