methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate

C16H20N2O2S — CID 99107310

IUPACmethyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
SMILESCOC(=O)[C@@H](c1cccc(C#N)c1)N1C[C@@H](C)S[C@@H](C)C1
InChIInChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)21-11)15(16(19)20-3)14-6-4-5-13(7-14)8-17/h4-7,11-12,15H,9-10H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyDOEUMPVGHDAKIG-TYNCELHUSA-N
MW304.42 g/mol
LogP2.60
Rot. Bonds3

About methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate

methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate (PubChem CID 99107310) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
PubChem CID99107310
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
SMILESCOC(=O)[C@@H](c1cccc(C#N)c1)N1C[C@@H](C)S[C@@H](C)C1
InChIInChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)21-11)15(16(19)20-3)14-6-4-5-13(7-14)8-17/h4-7,11-12,15H,9-10H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyDOEUMPVGHDAKIG-TYNCELHUSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835
3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57052216
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080243
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
methyl 2-(3-cyanophenyl)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]acetate
CID 71923395
3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
CID 63991730
methyl 2-(4-cyanophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141247379

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate?
The IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate (CID 99107310) is methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate?
The canonical SMILES for methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate is COC(=O)[C@@H](c1cccc(C#N)c1)N1C[C@@H](C)S[C@@H](C)C1.
What is the InChIKey of methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate?
The InChIKey is DOEUMPVGHDAKIG-TYNCELHUSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)21-11)15(16(19)20-3)14-6-4-5-13(7-14)8-17/h4-7,11-12,15H,9-10H2,1-3H3/t11-,12+,15-/m1/s1.
What are the key properties of methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate?
methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate has a molecular weight of 304.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate is sourced from PubChem (CID 99107310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).