methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate

C9H11NO3 — CID 11788632

IUPACmethyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3[C@@H](C(=O)N1)[C@H]32
InChIInChI=1S/C9H11NO3/c1-13-8(12)9-3-2-4-5(6(4)9)7(11)10-9/h4-6H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,9-/m0/s1
InChIKeyMDGJOQBWUHUYKY-LHKPINMVSA-N
MW181.19 g/mol
LogP-0.32
Rot. Bonds1

About methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate

methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate (PubChem CID 11788632) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
PubChem CID11788632
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3[C@@H](C(=O)N1)[C@H]32
InChIInChI=1S/C9H11NO3/c1-13-8(12)9-3-2-4-5(6(4)9)7(11)10-9/h4-6H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,9-/m0/s1
InChIKeyMDGJOQBWUHUYKY-LHKPINMVSA-N
XLogP-0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-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 (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate?
The IUPAC name of methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate (CID 11788632) is methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate is COC(=O)[C@@]12CC[C@H]3[C@@H](C(=O)N1)[C@H]32.
What is the InChIKey of methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate?
The InChIKey is MDGJOQBWUHUYKY-LHKPINMVSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-8(12)9-3-2-4-5(6(4)9)7(11)10-9/h4-6H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,9-/m0/s1.
What are the key properties of methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate?
methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate has a molecular weight of 181.19 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate is sourced from PubChem (CID 11788632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).