methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate

C19H27NO5S — CID 177217739

IUPACmethyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-6-9-15(10-7-13)26(23,24)20-14(12-17(21)25-5)8-11-16(18(20)22)19(2,3)4/h6-7,9-10,14,16H,8,11-12H2,1-5H3
InChIKeyYLBVBMMBVJVPTM-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate

methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate (PubChem CID 177217739) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
PubChem CID177217739
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Namemethyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-6-9-15(10-7-13)26(23,24)20-14(12-17(21)25-5)8-11-16(18(20)22)19(2,3)4/h6-7,9-10,14,16H,8,11-12H2,1-5H3
InChIKeyYLBVBMMBVJVPTM-UHFFFAOYSA-N
XLogP2.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
1-(4-Tert-butylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 16483655
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Methyl 2-(9-oxo-8-tosyl-8-azaspiro[4.5]decan-7-yl)acetate
CID 177217658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate (CID 177217739) is methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate is COC(=O)CC1CCC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The InChIKey is YLBVBMMBVJVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-13-6-9-15(10-7-13)26(23,24)20-14(12-17(21)25-5)8-11-16(18(20)22)19(2,3)4/h6-7,9-10,14,16H,8,11-12H2,1-5H3.
What are the key properties of methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate has a molecular weight of 381.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-tert-butyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate is sourced from PubChem (CID 177217739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).