tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate

C21H33NO5S — CID 67184502

IUPACtert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
SMILESC[C@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H33NO5S/c1-16(26-18-8-10-19(11-9-18)28(5,24)25)6-7-17-12-14-22(15-13-17)20(23)27-21(2,3)4/h8-11,16-17H,6-7,12-15H2,1-5H3/t16-/m1/s1
InChIKeyLKSUYXITALIYPV-MRXNPFEDSA-N
MW411.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate (PubChem CID 67184502) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
PubChem CID67184502
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Nametert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
SMILESC[C@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H33NO5S/c1-16(26-18-8-10-19(11-9-18)28(5,24)25)6-7-17-12-14-22(15-13-17)20(23)27-21(2,3)4/h8-11,16-17H,6-7,12-15H2,1-5H3/t16-/m1/s1
InChIKeyLKSUYXITALIYPV-MRXNPFEDSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylic acid
CID 67183247
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
CID 173112101
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 86639836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate (CID 67184502) is tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate is C[C@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate?
The InChIKey is LKSUYXITALIYPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H33NO5S/c1-16(26-18-8-10-19(11-9-18)28(5,24)25)6-7-17-12-14-22(15-13-17)20(23)27-21(2,3)4/h8-11,16-17H,6-7,12-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate has a molecular weight of 411.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 67184502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).