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

C10H13NO5S — CID 54083092

IUPAC(2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)O[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C10H13NO5S/c1-4(12)16-5-7(13)11-6(9(14)15)10(2,3)17-8(5)11/h5-6,8H,1-3H3,(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyMOMWSOPTYNSHOV-VMHSAVOQSA-N
MW259.28 g/mol
LogP0.06
Rot. Bonds2

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

(2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54083092) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54083092
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)O[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C10H13NO5S/c1-4(12)16-5-7(13)11-6(9(14)15)10(2,3)17-8(5)11/h5-6,8H,1-3H3,(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyMOMWSOPTYNSHOV-VMHSAVOQSA-N
XLogP0.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54083092) is (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)O[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MOMWSOPTYNSHOV-VMHSAVOQSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-4(12)16-5-7(13)11-6(9(14)15)10(2,3)17-8(5)11/h5-6,8H,1-3H3,(H,14,15)/t5-,6-,8+/m0/s1.
What are the key properties of (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54083092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).