methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

C17H23NO5S — CID 122669633

IUPACmethyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(C)=O
InChIInChI=1S/C17H23NO5S/c1-12-4-6-15(7-5-12)24(21,22)18-9-8-14(10-17(20)23-3)16(11-18)13(2)19/h4-7,14,16H,8-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyXCAWNTBAWOFKPZ-GDBMZVCRSA-N
MW353.44 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 122669633) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID122669633
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(C)=O
InChIInChI=1S/C17H23NO5S/c1-12-4-6-15(7-5-12)24(21,22)18-9-8-14(10-17(20)23-3)16(11-18)13(2)19/h4-7,14,16H,8-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyXCAWNTBAWOFKPZ-GDBMZVCRSA-N
XLogP1.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122678245
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
CID 11246192
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (CID 122669633) is methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is COC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(C)=O.
What is the InChIKey of methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is XCAWNTBAWOFKPZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-4-6-15(7-5-12)24(21,22)18-9-8-14(10-17(20)23-3)16(11-18)13(2)19/h4-7,14,16H,8-11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 353.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 122669633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).