(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H13NO5S — CID 54331197

IUPAC(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C9H13NO5S/c1-9(2)5(8(12)13)10-6(11)4(15-3)7(10)16(9)14/h4-5,7H,1-3H3,(H,12,13)/t4-,5+,7-,16?/m1/s1
InChIKeySYLXJUHDUZXRFG-RCASYBAQSA-N
MW247.27 g/mol
LogP-0.84
Rot. Bonds2

About (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54331197) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54331197
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C9H13NO5S/c1-9(2)5(8(12)13)10-6(11)4(15-3)7(10)16(9)14/h4-5,7H,1-3H3,(H,12,13)/t4-,5+,7-,16?/m1/s1
InChIKeySYLXJUHDUZXRFG-RCASYBAQSA-N
XLogP-0.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54331197) is (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CO[C@@H]1C(=O)N2[C@@H]1S(=O)C(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SYLXJUHDUZXRFG-RCASYBAQSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-9(2)5(8(12)13)10-6(11)4(15-3)7(10)16(9)14/h4-5,7H,1-3H3,(H,12,13)/t4-,5+,7-,16?/m1/s1.
What are the key properties of (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-methoxy-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54331197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).