methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

C14H24N2O3S — CID 169318337

IUPACmethyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(=O)C(C)(C)C)CC2)N1
InChIInChI=1S/C14H24N2O3S/c1-13(2,3)12(18)16-7-5-14(6-8-16)15-10(9-20-14)11(17)19-4/h10,15H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyVQAGPWZAROFKIC-JTQLQIEISA-N
MW300.42 g/mol
LogP1.23
Rot. Bonds1

About methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 169318337) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID169318337
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Namemethyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(=O)C(C)(C)C)CC2)N1
InChIInChI=1S/C14H24N2O3S/c1-13(2,3)12(18)16-7-5-14(6-8-16)15-10(9-20-14)11(17)19-4/h10,15H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyVQAGPWZAROFKIC-JTQLQIEISA-N
XLogP1.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (CID 169318337) is methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCN(C(=O)C(C)(C)C)CC2)N1.
What is the InChIKey of methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is VQAGPWZAROFKIC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-13(2,3)12(18)16-7-5-14(6-8-16)15-10(9-20-14)11(17)19-4/h10,15H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 169318337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).