methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H17NO5S — CID 18602600

IUPACmethyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@@H](C)O)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C11H17NO5S/c1-5(13)6-8(14)12-7(10(15)17-4)11(2,3)18(16)9(6)12/h5-7,9,13H,1-4H3/t5-,6-,7+,9-,18?/m1/s1
InChIKeyNHCASRUGLDNGFF-AWPJDWLWSA-N
MW275.33 g/mol
LogP-0.77
Rot. Bonds2

About methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18602600) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID18602600
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Namemethyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@@H](C)O)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C11H17NO5S/c1-5(13)6-8(14)12-7(10(15)17-4)11(2,3)18(16)9(6)12/h5-7,9,13H,1-4H3/t5-,6-,7+,9-,18?/m1/s1
InChIKeyNHCASRUGLDNGFF-AWPJDWLWSA-N
XLogP-0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18602600) is methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)[C@@H]([C@@H](C)O)[C@H]2S(=O)C1(C)C.
What is the InChIKey of methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NHCASRUGLDNGFF-AWPJDWLWSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-5(13)6-8(14)12-7(10(15)17-4)11(2,3)18(16)9(6)12/h5-7,9,13H,1-4H3/t5-,6-,7+,9-,18?/m1/s1.
What are the key properties of methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 275.33 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18602600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).