tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate

C17H25NO3S — CID 20664727

IUPACtert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(Sc2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)22-14-7-5-4-6-8-14/h4-8,19H,9-13H2,1-3H3
InChIKeyKCQSKDCHMZNVRH-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate (PubChem CID 20664727) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
PubChem CID20664727
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(Sc2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)22-14-7-5-4-6-8-14/h4-8,19H,9-13H2,1-3H3
InChIKeyKCQSKDCHMZNVRH-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate (CID 20664727) is tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(Sc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate?
The InChIKey is KCQSKDCHMZNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)22-14-7-5-4-6-8-14/h4-8,19H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 20664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).