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

C18H23NO3S — CID 129356183

IUPACmethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2
InChIInChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1
InChIKeyCEBUPWRBSPHTAO-OAHLLOKOSA-N
MW333.45 g/mol
LogP2.72
Rot. Bonds5

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

methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 129356183) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID129356183
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Namemethyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2
InChIInChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1
InChIKeyCEBUPWRBSPHTAO-OAHLLOKOSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
methyl (2S)-6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129470889
methyl 6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 121021108
(2R)-N-(2-phenylethyl)-6-(2-phenylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26339474
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 124874462

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate (CID 129356183) is methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1CC12CCN(C(=O)CSCc1ccccc1)CC2.
What is the InChIKey of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is CEBUPWRBSPHTAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-22-17(21)15-11-18(15)7-9-19(10-8-18)16(20)13-23-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 129356183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).