tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate

C18H31N3O2 — CID 143591944

IUPACtert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCCC[C@@H]2CC#N)CC1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)20-16-7-5-4-6-14(16)8-11-19/h14-16,20H,4-10,12-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyLVBSDRJKADJPQV-IURRXHLWSA-N
MW321.46 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 143591944) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
PubChem CID143591944
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Nametert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCCC[C@@H]2CC#N)CC1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)20-16-7-5-4-6-14(16)8-11-19/h14-16,20H,4-10,12-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyLVBSDRJKADJPQV-IURRXHLWSA-N
XLogP3.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid
CID 160883503
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 129432896
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 160901783
tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate (CID 143591944) is tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2CCCC[C@@H]2CC#N)CC1.
What is the InChIKey of tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is LVBSDRJKADJPQV-IURRXHLWSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)20-16-7-5-4-6-14(16)8-11-19/h14-16,20H,4-10,12-13H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143591944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).