(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H11NO7S — CID 163056121

IUPAC(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)O)C[C@H]12
InChIInChI=1S/C9H11NO7S/c1-3(11)6-4-2-5(18(15,16)17)7(9(13)14)10(4)8(6)12/h3-4,6,11H,2H2,1H3,(H,13,14)(H,15,16,17)/t3?,4-,6+/m1/s1
InChIKeyCYIDAUCFTUSSQY-DUXHBQLLSA-N
MW277.25 g/mol
LogP-1.22
Rot. Bonds3

About (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163056121) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID163056121
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)O)C[C@H]12
InChIInChI=1S/C9H11NO7S/c1-3(11)6-4-2-5(18(15,16)17)7(9(13)14)10(4)8(6)12/h3-4,6,11H,2H2,1H3,(H,13,14)(H,15,16,17)/t3?,4-,6+/m1/s1
InChIKeyCYIDAUCFTUSSQY-DUXHBQLLSA-N
XLogP-1.22
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57040305
3-(2-aminooxyethylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506661
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57194494
3-(1-carbamoyloxypropan-2-ylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506606
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506729
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506621

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163056121) is (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)O)C[C@H]12.
What is the InChIKey of (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CYIDAUCFTUSSQY-DUXHBQLLSA-N. The full InChI is InChI=1S/C9H11NO7S/c1-3(11)6-4-2-5(18(15,16)17)7(9(13)14)10(4)8(6)12/h3-4,6,11H,2H2,1H3,(H,13,14)(H,15,16,17)/t3?,4-,6+/m1/s1.
What are the key properties of (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).