1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one

C16H29NO3S — CID 124730423

IUPAC1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one
SMILESCCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C(C)(C)CSC)CC2
InChIInChI=1S/C16H29NO3S/c1-5-20-13-10-12(18)16(13)6-8-17(9-7-16)14(19)15(2,3)11-21-4/h12-13,18H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyHMXDTOCAOFVTKV-CHWSQXEVSA-N
MW315.48 g/mol
LogP2.15
Rot. Bonds5

About 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one

1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one (PubChem CID 124730423) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one
PubChem CID124730423
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one
SMILESCCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C(C)(C)CSC)CC2
InChIInChI=1S/C16H29NO3S/c1-5-20-13-10-12(18)16(13)6-8-17(9-7-16)14(19)15(2,3)11-21-4/h12-13,18H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyHMXDTOCAOFVTKV-CHWSQXEVSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one (CID 124730423) is 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one is CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C(C)(C)CSC)CC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one?
The InChIKey is HMXDTOCAOFVTKV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-5-20-13-10-12(18)16(13)6-8-17(9-7-16)14(19)15(2,3)11-21-4/h12-13,18H,5-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one?
1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one has a molecular weight of 315.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 124730423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).