tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate

C30H53N5O4S — CID 160704313

IUPACtert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCCC2=S)CC1.[H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O2.C15H26N2O2S/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16;1-15(2,3)19-14(18)16-10-7-12(8-11-16)17-9-5-4-6-13(17)20/h12,16H,4-11H2,1-3H3;12H,4-11H2,1-3H3/b16-13+;
InChIKeyRRAHBUPSVCOWLA-ZUQRMPMESA-N
MW579.85 g/mol
LogP6.05
Rot. Bonds2

About tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 160704313) has the molecular formula C30H53N5O4S and a molecular weight of 579.85 g/mol. Its IUPAC name is tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate
PubChem CID160704313
Molecular FormulaC30H53N5O4S
Molecular Weight579.85 g/mol
Exact Mass579.38
IUPAC Nametert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCCC2=S)CC1.[H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O2.C15H26N2O2S/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16;1-15(2,3)19-14(18)16-10-7-12(8-11-16)17-9-5-4-6-13(17)20/h12,16H,4-11H2,1-3H3;12H,4-11H2,1-3H3/b16-13+;
InChIKeyRRAHBUPSVCOWLA-ZUQRMPMESA-N
XLogP6.05
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 53432568
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CID 170992985
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 91351085
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate (CID 160704313) is tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCCC2=S)CC1.[H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate?
The InChIKey is RRAHBUPSVCOWLA-ZUQRMPMESA-N. The full InChI is InChI=1S/C15H27N3O2.C15H26N2O2S/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16;1-15(2,3)19-14(18)16-10-7-12(8-11-16)17-9-5-4-6-13(17)20/h12,16H,4-11H2,1-3H3;12H,4-11H2,1-3H3/b16-13+;.
What are the key properties of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 579.85 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160704313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).