methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate

C11H19NO2S — CID 101085547

IUPACmethyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCCCC2)N1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)9-8-15-11(12-9)6-4-2-3-5-7-11/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyGGVPBFVQRQLTNK-VIFPVBQESA-N
MW229.34 g/mol
LogP1.91
Rot. Bonds1

About methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate

methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate (PubChem CID 101085547) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate
PubChem CID101085547
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCCCC2)N1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)9-8-15-11(12-9)6-4-2-3-5-7-11/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyGGVPBFVQRQLTNK-VIFPVBQESA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate (CID 101085547) is methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCCCCC2)N1.
What is the InChIKey of methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate?
The InChIKey is GGVPBFVQRQLTNK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO2S/c1-14-10(13)9-8-15-11(12-9)6-4-2-3-5-7-11/h9,12H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate?
methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-thia-4-azaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 101085547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).