(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14N2O7S — CID 54002600

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](n3c(O)ccc3O)[C@H]2SC1
InChIInChI=1S/C14H14N2O7S/c1-6(17)23-4-7-5-24-13-11(15-8(18)2-3-9(15)19)12(20)16(13)10(7)14(21)22/h2-3,11,13,18-19H,4-5H2,1H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyKMRBWSWWUPRBLD-DGCLKSJQSA-N
MW354.34 g/mol
LogP0.26
Rot. Bonds4

About (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54002600) has the molecular formula C14H14N2O7S and a molecular weight of 354.34 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54002600
Molecular FormulaC14H14N2O7S
Molecular Weight354.34 g/mol
Exact Mass354.05
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](n3c(O)ccc3O)[C@H]2SC1
InChIInChI=1S/C14H14N2O7S/c1-6(17)23-4-7-5-24-13-11(15-8(18)2-3-9(15)19)12(20)16(13)10(7)14(21)22/h2-3,11,13,18-19H,4-5H2,1H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyKMRBWSWWUPRBLD-DGCLKSJQSA-N
XLogP0.26
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

2-[3-(2,5-Dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
CID 57319380
6-(2,5-Dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57211318

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54002600) is (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](n3c(O)ccc3O)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KMRBWSWWUPRBLD-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H14N2O7S/c1-6(17)23-4-7-5-24-13-11(15-8(18)2-3-9(15)19)12(20)16(13)10(7)14(21)22/h2-3,11,13,18-19H,4-5H2,1H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 354.34 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54002600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).