methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate

C20H28ClNO3S — CID 166691933

IUPACmethyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(CCSC(C)C)C1=O
InChIInChI=1S/C20H28ClNO3S/c1-14(2)26-12-11-22-17(15-5-7-16(21)8-6-15)9-10-20(3,19(22)24)13-18(23)25-4/h5-8,14,17H,9-13H2,1-4H3/t17?,20-/m1/s1
InChIKeyULGSHGBYVMUWNE-UUSAFJCLSA-N
MW397.97 g/mol
LogP4.71
Rot. Bonds7

About methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate

methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate (PubChem CID 166691933) has the molecular formula C20H28ClNO3S and a molecular weight of 397.97 g/mol. Its IUPAC name is methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate
PubChem CID166691933
Molecular FormulaC20H28ClNO3S
Molecular Weight397.97 g/mol
Exact Mass397.15
IUPAC Namemethyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(CCSC(C)C)C1=O
InChIInChI=1S/C20H28ClNO3S/c1-14(2)26-12-11-22-17(15-5-7-16(21)8-6-15)9-10-20(3,19(22)24)13-18(23)25-4/h5-8,14,17H,9-13H2,1-4H3/t17?,20-/m1/s1
InChIKeyULGSHGBYVMUWNE-UUSAFJCLSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]piperidin-3-yl]acetate
CID 58573604
[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea
CID 138641654
2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide
CID 166691116
(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
CID 145382016
2-[(3R)-6-(4-chlorophenyl)-1-(1-cyclopropylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138641775
methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate
CID 42576017
2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid
CID 138641755
2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138642501
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
methyl 2-[(3R,6S)-1-[(2S)-1-aminobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 169323092
methyl 2-[1-(1-aminobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834531

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate (CID 166691933) is methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate is COC(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(CCSC(C)C)C1=O.
What is the InChIKey of methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The InChIKey is ULGSHGBYVMUWNE-UUSAFJCLSA-N. The full InChI is InChI=1S/C20H28ClNO3S/c1-14(2)26-12-11-22-17(15-5-7-16(21)8-6-15)9-10-20(3,19(22)24)13-18(23)25-4/h5-8,14,17H,9-13H2,1-4H3/t17?,20-/m1/s1.
What are the key properties of methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate?
methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate has a molecular weight of 397.97 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 166691933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).