tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C21H33NO3S — CID 10474870

IUPACtert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1
InChIInChI=1S/C21H33NO3S/c1-19(2,3)25-18(23)22-13-11-21(24,12-14-22)17-10-8-7-9-16(17)15-26-20(4,5)6/h7-10,24H,11-15H2,1-6H3
InChIKeyRFGNPOXOQFVBFN-UHFFFAOYSA-N
MW379.57 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 10474870) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID10474870
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1
InChIInChI=1S/C21H33NO3S/c1-19(2,3)25-18(23)22-13-11-21(24,12-14-22)17-10-8-7-9-16(17)15-26-20(4,5)6/h7-10,24H,11-15H2,1-6H3
InChIKeyRFGNPOXOQFVBFN-UHFFFAOYSA-N
XLogP4.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 11723615
tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 71849913
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 10474870) is tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RFGNPOXOQFVBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-19(2,3)25-18(23)22-13-11-21(24,12-14-22)17-10-8-7-9-16(17)15-26-20(4,5)6/h7-10,24H,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 379.57 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10474870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).