(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C9H13NO4S — CID 70359392

IUPAC(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(O)C1C(=O)N2CC(C)(C(=O)O)S[C@H]12
InChIInChI=1S/C9H13NO4S/c1-4(11)5-6(12)10-3-9(2,8(13)14)15-7(5)10/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5?,7-,9?/m1/s1
InChIKeySYJRLIXJMGANEP-QAOKHFIYSA-N
MW231.27 g/mol
LogP-0.26
Rot. Bonds2

About (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70359392) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70359392
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(O)C1C(=O)N2CC(C)(C(=O)O)S[C@H]12
InChIInChI=1S/C9H13NO4S/c1-4(11)5-6(12)10-3-9(2,8(13)14)15-7(5)10/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5?,7-,9?/m1/s1
InChIKeySYJRLIXJMGANEP-QAOKHFIYSA-N
XLogP-0.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70359392) is (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(O)C1C(=O)N2CC(C)(C(=O)O)S[C@H]12.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is SYJRLIXJMGANEP-QAOKHFIYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-4(11)5-6(12)10-3-9(2,8(13)14)15-7(5)10/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5?,7-,9?/m1/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70359392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).