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

C10H17NO4S — CID 129349146

IUPACmethyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C10H17NO4S/c1-15-9(12)8-7-10(8)3-5-11(6-4-10)16(2,13)14/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyGGPKNTAGJAVYMN-MRVPVSSYSA-N
MW247.32 g/mol
LogP0.22
Rot. Bonds2

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

methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 129349146) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID129349146
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C10H17NO4S/c1-15-9(12)8-7-10(8)3-5-11(6-4-10)16(2,13)14/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyGGPKNTAGJAVYMN-MRVPVSSYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate (CID 129349146) is methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1CC12CCN(S(C)(=O)=O)CC2.
What is the InChIKey of methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is GGPKNTAGJAVYMN-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-15-9(12)8-7-10(8)3-5-11(6-4-10)16(2,13)14/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 247.32 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 methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 129349146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).