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

C7H9NO4S — CID 70438912

IUPAC(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1C[C@H]2SC(CO)(C(=O)O)CN12
InChIInChI=1S/C7H9NO4S/c9-3-7(6(11)12)2-8-4(10)1-5(8)13-7/h5,9H,1-3H2,(H,11,12)/t5-,7?/m1/s1
InChIKeyCZUKQLOBJCKCJV-FOUAAFFMSA-N
MW203.22 g/mol
LogP-0.89
Rot. Bonds2

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

(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70438912) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70438912
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1C[C@H]2SC(CO)(C(=O)O)CN12
InChIInChI=1S/C7H9NO4S/c9-3-7(6(11)12)2-8-4(10)1-5(8)13-7/h5,9H,1-3H2,(H,11,12)/t5-,7?/m1/s1
InChIKeyCZUKQLOBJCKCJV-FOUAAFFMSA-N
XLogP-0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70438912) is (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is O=C1C[C@H]2SC(CO)(C(=O)O)CN12.
What is the InChIKey of (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is CZUKQLOBJCKCJV-FOUAAFFMSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-3-7(6(11)12)2-8-4(10)1-5(8)13-7/h5,9H,1-3H2,(H,11,12)/t5-,7?/m1/s1.
What are the key properties of (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 203.22 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70438912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).