tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate

C24H31NO3S — CID 143927612

IUPACtert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
SMILESCSc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C24H31NO3S/c1-24(2,3)28-23(26)25-14-12-19(13-15-25)20-6-5-7-21(16-20)27-17-18-8-10-22(29-4)11-9-18/h5-11,16,19H,12-15,17H2,1-4H3
InChIKeyXWQDYEMOOKKLBF-UHFFFAOYSA-N
MW413.58 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 143927612) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
PubChem CID143927612
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
SMILESCSc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C24H31NO3S/c1-24(2,3)28-23(26)25-14-12-19(13-15-25)20-6-5-7-21(16-20)27-17-18-8-10-22(29-4)11-9-18/h5-11,16,19H,12-15,17H2,1-4H3
InChIKeyXWQDYEMOOKKLBF-UHFFFAOYSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate (CID 143927612) is tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate is CSc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is XWQDYEMOOKKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-24(2,3)28-23(26)25-14-12-19(13-15-25)20-6-5-7-21(16-20)27-17-18-8-10-22(29-4)11-9-18/h5-11,16,19H,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 413.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 143927612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).