tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane

C13H27NO3S — CID 142541319

IUPACtert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(SCO)CC1
InChIInChI=1S/C11H21NO3S.C2H6/c1-11(2,3)15-10(14)12-6-4-9(5-7-12)16-8-13;1-2/h9,13H,4-8H2,1-3H3;1-2H3
InChIKeyHWJQXFVRDODAHD-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane

tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane (PubChem CID 142541319) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
PubChem CID142541319
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(SCO)CC1
InChIInChI=1S/C11H21NO3S.C2H6/c1-11(2,3)15-10(14)12-6-4-9(5-7-12)16-8-13;1-2/h9,13H,4-8H2,1-3H3;1-2H3
InChIKeyHWJQXFVRDODAHD-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane (CID 142541319) is tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(SCO)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane?
The InChIKey is HWJQXFVRDODAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S.C2H6/c1-11(2,3)15-10(14)12-6-4-9(5-7-12)16-8-13;1-2/h9,13H,4-8H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane?
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane has a molecular weight of 277.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142541319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).