(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H14N2O5S — CID 70419710

IUPAC(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C1CC[C@H](CC2=C(C(=O)O)N3C(=O)[C@H](CO)[C@H]3S2)N1
InChIInChI=1S/C12H14N2O5S/c15-4-6-10(17)14-9(12(18)19)7(20-11(6)14)3-5-1-2-8(16)13-5/h5-6,11,15H,1-4H2,(H,13,16)(H,18,19)/t5-,6+,11-/m1/s1
InChIKeyPTDWHZHZLNYTFS-LJNABYEQSA-N
MW298.32 g/mol
LogP-0.53
Rot. Bonds4

About (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70419710) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70419710
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C1CC[C@H](CC2=C(C(=O)O)N3C(=O)[C@H](CO)[C@H]3S2)N1
InChIInChI=1S/C12H14N2O5S/c15-4-6-10(17)14-9(12(18)19)7(20-11(6)14)3-5-1-2-8(16)13-5/h5-6,11,15H,1-4H2,(H,13,16)(H,18,19)/t5-,6+,11-/m1/s1
InChIKeyPTDWHZHZLNYTFS-LJNABYEQSA-N
XLogP-0.53
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70419710) is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C1CC[C@H](CC2=C(C(=O)O)N3C(=O)[C@H](CO)[C@H]3S2)N1.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PTDWHZHZLNYTFS-LJNABYEQSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-4-6-10(17)14-9(12(18)19)7(20-11(6)14)3-5-1-2-8(16)13-5/h5-6,11,15H,1-4H2,(H,13,16)(H,18,19)/t5-,6+,11-/m1/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70419710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).