tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate

C21H33NO4S — CID 11234849

IUPACtert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)OC(C)(C)C)C[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H33NO4S/c1-15(2)19-13-17(14-20(23)26-21(4,5)6)11-12-22(19)27(24,25)18-9-7-16(3)8-10-18/h7-10,15,17,19H,11-14H2,1-6H3/t17-,19-/m1/s1
InChIKeySDMLCPXWINCKNY-IEBWSBKVSA-N
MW395.57 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate

tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate (PubChem CID 11234849) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
PubChem CID11234849
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)OC(C)(C)C)C[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H33NO4S/c1-15(2)19-13-17(14-20(23)26-21(4,5)6)11-12-22(19)27(24,25)18-9-7-16(3)8-10-18/h7-10,15,17,19H,11-14H2,1-6H3/t17-,19-/m1/s1
InChIKeySDMLCPXWINCKNY-IEBWSBKVSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate with MolForge

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 2802914
methyl 4-[(5S,6R,9R,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 164615066
(6-Fluoro-6-methylheptyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 176437260
3-[1-(2-Methylbenzenesulfonyl)piperidin-3-yl]propanoic acid
CID 56773390
3-{1-[(4-Methylphenyl)sulfonyl]-3-piperidyl}propanoic acid
CID 56828894
Methyl 2-(5,5-dimethyl-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217731
Methyl 2-(5-(tert-butyl)-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217739
4-(1-(2-(Trifluoromethyl)phenylsulfonyl)piperidin-2-yl)butanoic acid methyl ester
CID 57904271
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
CID 58291903
tert-butyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 69541840
Tert-butyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 69541844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate (CID 11234849) is tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate is Cc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)OC(C)(C)C)C[C@@H]2C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The InChIKey is SDMLCPXWINCKNY-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-15(2)19-13-17(14-20(23)26-21(4,5)6)11-12-22(19)27(24,25)18-9-7-16(3)8-10-18/h7-10,15,17,19H,11-14H2,1-6H3/t17-,19-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate has a molecular weight of 395.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate is sourced from PubChem (CID 11234849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).