(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H13NO6S — CID 70481788

IUPAC(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)C=C1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C11H13NO6S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)19(17,18)9(6)12/h4,7,9H,1-3H3,(H,15,16)/t7-,9+/m0/s1
InChIKeyWYVGPGFSFQZZTG-IONNQARKSA-N
MW287.29 g/mol
LogP-0.67
Rot. Bonds2

About (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70481788) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70481788
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)C=C1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C11H13NO6S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)19(17,18)9(6)12/h4,7,9H,1-3H3,(H,15,16)/t7-,9+/m0/s1
InChIKeyWYVGPGFSFQZZTG-IONNQARKSA-N
XLogP-0.67
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91222477
methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11723341
(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 100983751
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
(2S,6Z)-3,3-dimethyl-6-[(4-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928322
(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91398275
(2S,5S,6Z)-3,3-dimethyl-4,4,7-trioxo-6-[(5-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59142421
(2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91031520
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91242876
(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931139
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70481788) is (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)C=C1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WYVGPGFSFQZZTG-IONNQARKSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)19(17,18)9(6)12/h4,7,9H,1-3H3,(H,15,16)/t7-,9+/m0/s1.
What are the key properties of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70481788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).