(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate

C8H11NO3S — CID 21161729

IUPAC(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
SMILESCC(=O)OCC1CN2C(=O)CC2S1
InChIInChI=1S/C8H11NO3S/c1-5(10)12-4-6-3-9-7(11)2-8(9)13-6/h6,8H,2-4H2,1H3
InChIKeyIOIBHMWWTLZWAG-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.22
Rot. Bonds2

About (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate

(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate (PubChem CID 21161729) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate.

Molecular Properties

Compound Name(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
PubChem CID21161729
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
SMILESCC(=O)OCC1CN2C(=O)CC2S1
InChIInChI=1S/C8H11NO3S/c1-5(10)12-4-6-3-9-7(11)2-8(9)13-6/h6,8H,2-4H2,1H3
InChIKeyIOIBHMWWTLZWAG-UHFFFAOYSA-N
XLogP0.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate 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 (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The IUPAC name of (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate (CID 21161729) is (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate.
What is the SMILES notation for (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The canonical SMILES for (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate is CC(=O)OCC1CN2C(=O)CC2S1.
What is the InChIKey of (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The InChIKey is IOIBHMWWTLZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(10)12-4-6-3-9-7(11)2-8(9)13-6/h6,8H,2-4H2,1H3.
What are the key properties of (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
(7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate has a molecular weight of 201.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate is sourced from PubChem (CID 21161729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).