tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate

C12H20N2O2S — CID 83670015

IUPACtert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN=C=S)C1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-6-4-5-10(8-14)7-13-9-17/h10H,4-8H2,1-3H3
InChIKeyHFJKSUUCHDWBNS-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate

tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate (PubChem CID 83670015) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
PubChem CID83670015
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nametert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN=C=S)C1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-6-4-5-10(8-14)7-13-9-17/h10H,4-8H2,1-3H3
InChIKeyHFJKSUUCHDWBNS-UHFFFAOYSA-N
XLogP2.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate (CID 83670015) is tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CN=C=S)C1.
What is the InChIKey of tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate?
The InChIKey is HFJKSUUCHDWBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-6-4-5-10(8-14)7-13-9-17/h10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate?
tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 83670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).