tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate

C19H29NO4S — CID 174158092

IUPACtert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C19H29NO4S/c1-19(2,3)24-18(21)20-13-5-6-16(14-20)8-7-15-9-11-17(12-10-15)25(4,22)23/h9-12,16H,5-8,13-14H2,1-4H3/t16-/m1/s1
InChIKeyFJBFNVFEKSMULM-MRXNPFEDSA-N
MW367.51 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate (PubChem CID 174158092) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
PubChem CID174158092
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C19H29NO4S/c1-19(2,3)24-18(21)20-13-5-6-16(14-20)8-7-15-9-11-17(12-10-15)25(4,22)23/h9-12,16H,5-8,13-14H2,1-4H3/t16-/m1/s1
InChIKeyFJBFNVFEKSMULM-MRXNPFEDSA-N
XLogP3.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate (CID 174158092) is tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is FJBFNVFEKSMULM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-19(2,3)24-18(21)20-13-5-6-16(14-20)8-7-15-9-11-17(12-10-15)25(4,22)23/h9-12,16H,5-8,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174158092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).