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

C10H14NO6S- — CID 91931073

IUPAC(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H15NO6S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/p-1/t4-,5+,6-,8+/m0/s1
InChIKeyJWBKZXUHEFRKRV-SKHQTKALSA-M
MW276.29 g/mol
LogP-2.52
Rot. Bonds2

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

(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91931073) has the molecular formula C10H14NO6S- and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID91931073
Molecular FormulaC10H14NO6S-
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H15NO6S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/p-1/t4-,5+,6-,8+/m0/s1
InChIKeyJWBKZXUHEFRKRV-SKHQTKALSA-M
XLogP-2.52
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-2.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53323064
(2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519090
(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 52918093
6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 5124206
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645
sodium (2S,5R,6R)-3,3-dimethyl-6-(4-methylphenyl)sulfonyloxy-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88732501
(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319009
(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54155464
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 70469229

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91931073) is (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JWBKZXUHEFRKRV-SKHQTKALSA-M. The full InChI is InChI=1S/C10H15NO6S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/p-1/t4-,5+,6-,8+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 276.29 g/mol, XLogP of -2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91931073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).