methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate

C19H29NO4S — CID 11703368

IUPACmethyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)C1
InChIInChI=1S/C19H29NO4S/c1-14(2)11-17-12-16(13-19(21)24-4)9-10-20(17)25(22,23)18-7-5-15(3)6-8-18/h5-8,14,16-17H,9-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyCENMKYSBNAREMF-SJORKVTESA-N
MW367.51 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate (PubChem CID 11703368) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate
PubChem CID11703368
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Namemethyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)C1
InChIInChI=1S/C19H29NO4S/c1-14(2)11-17-12-16(13-19(21)24-4)9-10-20(17)25(22,23)18-7-5-15(3)6-8-18/h5-8,14,16-17H,9-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyCENMKYSBNAREMF-SJORKVTESA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate with MolForge

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
3beta-(4-Methylsulfinylphenyl)tropane-2beta-carboxylic acid methyl ester
CID 45481773
3beta-(4-Methylsulfonylphenyl)tropane-2beta-carboxylic acid methyl ester
CID 45481774
Ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 2802914
methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118737433
3-(4-(Piperidine-1-sulfonyl)phenyl)propanoic acid
CID 3681498
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56659862
4-[(5S,6S,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56668722
methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 164615066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate (CID 11703368) is methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate is COC(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)C1.
What is the InChIKey of methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate?
The InChIKey is CENMKYSBNAREMF-SJORKVTESA-N. The full InChI is InChI=1S/C19H29NO4S/c1-14(2)11-17-12-16(13-19(21)24-4)9-10-20(17)25(22,23)18-7-5-15(3)6-8-18/h5-8,14,16-17H,9-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate has a molecular weight of 367.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate is sourced from PubChem (CID 11703368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).