tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate

C18H27NO3S — CID 101043762

IUPACtert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14/h5-8,20H,9-13H2,1-4H3
InChIKeyHVKZMOLFWKMAKQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 101043762) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID101043762
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14/h5-8,20H,9-13H2,1-4H3
InChIKeyHVKZMOLFWKMAKQ-UHFFFAOYSA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 143388340
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (CID 101043762) is tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate is CSc1ccc(C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is HVKZMOLFWKMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14/h5-8,20H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 3.67, 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-(4-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 101043762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).