methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate

C15H26N2O4S — CID 167783712

IUPACmethyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCN(S(=O)(=O)CCN1CCCC1)CC2
InChIInChI=1S/C15H26N2O4S/c1-21-14(18)13-12-15(13)4-8-17(9-5-15)22(19,20)11-10-16-6-2-3-7-16/h13H,2-12H2,1H3
InChIKeyZQTIQXVFOJBHGB-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.69
Rot. Bonds5

About methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate

methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 167783712) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID167783712
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Namemethyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCN(S(=O)(=O)CCN1CCCC1)CC2
InChIInChI=1S/C15H26N2O4S/c1-21-14(18)13-12-15(13)4-8-17(9-5-15)22(19,20)11-10-16-6-2-3-7-16/h13H,2-12H2,1H3
InChIKeyZQTIQXVFOJBHGB-UHFFFAOYSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate (CID 167783712) is methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)C1CC12CCN(S(=O)(=O)CCN1CCCC1)CC2.
What is the InChIKey of methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is ZQTIQXVFOJBHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-21-14(18)13-12-15(13)4-8-17(9-5-15)22(19,20)11-10-16-6-2-3-7-16/h13H,2-12H2,1H3.
What are the key properties of methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate?
methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-pyrrolidin-1-ylethylsulfonyl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 167783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).