methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate

C18H23NO3S — CID 129356183

IUPACmethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2
InChIInChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1
InChIKeyCEBUPWRBSPHTAO-OAHLLOKOSA-N
MW333.45 g/mol
LogP2.72
Rot. Bonds5

About methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate

methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 129356183) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID129356183
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Namemethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2
InChIInChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1
InChIKeyCEBUPWRBSPHTAO-OAHLLOKOSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-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)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate (CID 129356183) is methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2.
What is the InChIKey of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is CEBUPWRBSPHTAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 129356183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).