tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate

C15H28N2O2S2 — CID 115972538

IUPACtert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC2CSCCS2)C1
InChIInChI=1S/C15H28N2O2S2/c1-15(2,3)19-14(18)17-6-4-5-12(10-17)16-9-13-11-20-7-8-21-13/h12-13,16H,4-11H2,1-3H3
InChIKeyCXZOJJULCKTIKP-UHFFFAOYSA-N
MW332.54 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate

tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate (PubChem CID 115972538) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate
PubChem CID115972538
Molecular FormulaC15H28N2O2S2
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC Nametert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC2CSCCS2)C1
InChIInChI=1S/C15H28N2O2S2/c1-15(2,3)19-14(18)17-6-4-5-12(10-17)16-9-13-11-20-7-8-21-13/h12-13,16H,4-11H2,1-3H3
InChIKeyCXZOJJULCKTIKP-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1,4-dithian-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 115735719
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
CID 103782872
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)piperidine-1-carboxylate
CID 103745434
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[(1-ethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103949341
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate (CID 115972538) is tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCC2CSCCS2)C1.
What is the InChIKey of tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is CXZOJJULCKTIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S2/c1-15(2,3)19-14(18)17-6-4-5-12(10-17)16-9-13-11-20-7-8-21-13/h12-13,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate?
tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 332.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dithian-2-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 115972538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).