(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

C11H13NO6S — CID 70510698

IUPAC(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)S[C@@H]2C(C(C)O)C(=O)N12
InChIInChI=1S/C11H13NO6S/c1-4(13)7-9(15)12-6(3-18-5(2)14)8(11(16)17)19-10(7)12/h4,7,10,13H,3H2,1-2H3,(H,16,17)/t4?,7?,10-/m1/s1
InChIKeyCPIUNMDKJSTQPM-IUCGXDHVSA-N
MW287.29 g/mol
LogP-0.24
Rot. Bonds4

About (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (PubChem CID 70510698) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
PubChem CID70510698
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)S[C@@H]2C(C(C)O)C(=O)N12
InChIInChI=1S/C11H13NO6S/c1-4(13)7-9(15)12-6(3-18-5(2)14)8(11(16)17)19-10(7)12/h4,7,10,13H,3H2,1-2H3,(H,16,17)/t4?,7?,10-/m1/s1
InChIKeyCPIUNMDKJSTQPM-IUCGXDHVSA-N
XLogP-0.24
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88609052
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70512886
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22841064
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The IUPAC name of (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (CID 70510698) is (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.
What is the SMILES notation for (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The canonical SMILES for (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is CC(=O)OCC1=C(C(=O)O)S[C@@H]2C(C(C)O)C(=O)N12.
What is the InChIKey of (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The InChIKey is CPIUNMDKJSTQPM-IUCGXDHVSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-4(13)7-9(15)12-6(3-18-5(2)14)8(11(16)17)19-10(7)12/h4,7,10,13H,3H2,1-2H3,(H,16,17)/t4?,7?,10-/m1/s1.
What are the key properties of (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is sourced from PubChem (CID 70510698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).