tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate

C18H27NO3S — CID 126847748

IUPACtert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CSCc2ccccc2)CC1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)22-16(20)19-11-9-18(21,10-12-19)14-23-13-15-7-5-4-6-8-15/h4-8,21H,9-14H2,1-3H3
InChIKeyQAAXAZOXFFXBJH-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 126847748) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID126847748
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CSCc2ccccc2)CC1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)22-16(20)19-11-9-18(21,10-12-19)14-23-13-15-7-5-4-6-8-15/h4-8,21H,9-14H2,1-3H3
InChIKeyQAAXAZOXFFXBJH-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
CID 171480544
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl 4-[(N-ethylanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847179
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate (CID 126847748) is tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CSCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QAAXAZOXFFXBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)22-16(20)19-11-9-18(21,10-12-19)14-23-13-15-7-5-4-6-8-15/h4-8,21H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126847748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).