tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate

C16H31N3O2 — CID 59991040

IUPACtert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N[C@@H]2CCCC[C@H]2N)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h12-14,18H,4-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyHEPPTJCTOKSUBP-ZIAGYGMSSA-N
MW297.44 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 59991040) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
PubChem CID59991040
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N[C@@H]2CCCC[C@H]2N)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h12-14,18H,4-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyHEPPTJCTOKSUBP-ZIAGYGMSSA-N
XLogP2.25
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
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 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
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 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate (CID 59991040) is tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N[C@@H]2CCCC[C@H]2N)CC1.
What is the InChIKey of tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is HEPPTJCTOKSUBP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h12-14,18H,4-11,17H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59991040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).