(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

C14H20N2O7S — CID 52918093

IUPAC(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
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C(O)C(=O)N3CCCC3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H20N2O7S/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15/h7-9,12,17H,3-6H2,1-2H3,(H,20,21)/t7-,8?,9+,12-/m1/s1
InChIKeyPJMPNJOAQFKEEF-UXSTWLAOSA-N
MW360.39 g/mol
LogP-1.59
Rot. Bonds3

About (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

(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 (PubChem CID 52918093) has the molecular formula C14H20N2O7S and a molecular weight of 360.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52918093
Molecular FormulaC14H20N2O7S
Molecular Weight360.39 g/mol
Exact Mass360.10
IUPAC Name(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
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C(O)C(=O)N3CCCC3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H20N2O7S/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15/h7-9,12,17H,3-6H2,1-2H3,(H,20,21)/t7-,8?,9+,12-/m1/s1
InChIKeyPJMPNJOAQFKEEF-UXSTWLAOSA-N
XLogP-1.59
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931073
(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
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14599263
prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67934115
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 4964269
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C(O)C(=O)N3CCCC3)[C@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is PJMPNJOAQFKEEF-UXSTWLAOSA-N. The full InChI is InChI=1S/C14H20N2O7S/c1-14(2)9(13(20)21)16-10(18)7(12(16)24(14,22)23)8(17)11(19)15-5-3-4-6-15/h7-9,12,17H,3-6H2,1-2H3,(H,20,21)/t7-,8?,9+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.39 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52918093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).