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

C20H31NO5S — CID 59234074

IUPACtert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-16(12-14-21)6-5-15-25-17-7-9-18(10-8-17)27(4,23)24/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyRXNMLYOYTPHYJJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.90
Rot. Bonds6

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

tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59234074) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
PubChem CID59234074
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-16(12-14-21)6-5-15-25-17-7-9-18(10-8-17)27(4,23)24/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyRXNMLYOYTPHYJJ-UHFFFAOYSA-N
XLogP3.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate (CID 59234074) is tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is RXNMLYOYTPHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-20(2,3)26-19(22)21-13-11-16(12-14-21)6-5-15-25-17-7-9-18(10-8-17)27(4,23)24/h7-10,16H,5-6,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).