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

C8H11NO4S — CID 70359346

IUPAC(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1
InChIInChI=1S/C8H11NO4S/c1-8(7(12)13)3-9-5(11)4(2-10)6(9)14-8/h4,6,10H,2-3H2,1H3,(H,12,13)/t4?,6-,8?/m1/s1
InChIKeyIAOBQMSXALBBCF-UXNMLULZSA-N
MW217.25 g/mol
LogP-0.65
Rot. Bonds2

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

(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70359346) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70359346
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1
InChIInChI=1S/C8H11NO4S/c1-8(7(12)13)3-9-5(11)4(2-10)6(9)14-8/h4,6,10H,2-3H2,1H3,(H,12,13)/t4?,6-,8?/m1/s1
InChIKeyIAOBQMSXALBBCF-UXNMLULZSA-N
XLogP-0.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70359346) is (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1.
What is the InChIKey of (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is IAOBQMSXALBBCF-UXNMLULZSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-8(7(12)13)3-9-5(11)4(2-10)6(9)14-8/h4,6,10H,2-3H2,1H3,(H,12,13)/t4?,6-,8?/m1/s1.
What are the key properties of (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70359346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).