tert-butyl 4-aminosulfanylpiperidine-1-carboxylate

C10H20N2O2S — CID 135202849

IUPACtert-butyl 4-aminosulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SN)CC1
InChIInChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12/h8H,4-7,11H2,1-3H3
InChIKeySPOLCUYXWKKIRN-UHFFFAOYSA-N
MW232.35 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl 4-aminosulfanylpiperidine-1-carboxylate

tert-butyl 4-aminosulfanylpiperidine-1-carboxylate (PubChem CID 135202849) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is tert-butyl 4-aminosulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-aminosulfanylpiperidine-1-carboxylate
PubChem CID135202849
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 4-aminosulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SN)CC1
InChIInChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12/h8H,4-7,11H2,1-3H3
InChIKeySPOLCUYXWKKIRN-UHFFFAOYSA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminosulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-aminosulfanylpiperidine-1-carboxylate (CID 135202849) is tert-butyl 4-aminosulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-aminosulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-aminosulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SN)CC1.
What is the InChIKey of tert-butyl 4-aminosulfanylpiperidine-1-carboxylate?
The InChIKey is SPOLCUYXWKKIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12/h8H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-aminosulfanylpiperidine-1-carboxylate?
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate has a molecular weight of 232.35 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminosulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 135202849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).