6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H14N2O5S — CID 57211318

IUPAC6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(n3c(O)ccc3O)C(=O)N2C1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-12(2)8(11(18)19)14-9(17)7(10(14)20-12)13-5(15)3-4-6(13)16/h3-4,7-8,10,15-16H,1-2H3,(H,18,19)
InChIKeyDFZMXDFCMNZZSY-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.59
Rot. Bonds2

About 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57211318) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57211318
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(n3c(O)ccc3O)C(=O)N2C1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-12(2)8(11(18)19)14-9(17)7(10(14)20-12)13-5(15)3-4-6(13)16/h3-4,7-8,10,15-16H,1-2H3,(H,18,19)
InChIKeyDFZMXDFCMNZZSY-UHFFFAOYSA-N
XLogP0.59
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(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
(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54532824
2-Chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
CID 57289943
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-methylsulfanylbutanoic acid
CID 90797962

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57211318) is 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(n3c(O)ccc3O)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DFZMXDFCMNZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-12(2)8(11(18)19)14-9(17)7(10(14)20-12)13-5(15)3-4-6(13)16/h3-4,7-8,10,15-16H,1-2H3,(H,18,19).
What are the key properties of 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57211318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).