2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate

C21H36N4O2 — CID 160550448

IUPAC2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CC#N.N#CC[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C13H22N2O2.C8H14N2/c1-13(2,3)17-12(16)15-11-7-5-4-6-10(11)8-9-14;9-6-5-7-3-1-2-4-8(7)10/h10-11H,4-8H2,1-3H3,(H,15,16);7-8H,1-5,10H2/t10-,11+;7-,8+/m11/s1
InChIKeyQXZLNQPHGMFQFN-KNHBLHDVSA-N
MW376.55 g/mol
LogP4.40
Rot. Bonds3

About 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate

2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate (PubChem CID 160550448) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Name2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
PubChem CID160550448
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CC#N.N#CC[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C13H22N2O2.C8H14N2/c1-13(2,3)17-12(16)15-11-7-5-4-6-10(11)8-9-14;9-6-5-7-3-1-2-4-8(7)10/h10-11H,4-8H2,1-3H3,(H,15,16);7-8H,1-5,10H2/t10-,11+;7-,8+/m11/s1
InChIKeyQXZLNQPHGMFQFN-KNHBLHDVSA-N
XLogP4.40
TPSA111.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
CID 170384776
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate
CID 165471003
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
tert-butyl N-[(1R,2S)-2-[2-(methylamino)ethyl]cyclopentyl]carbamate
CID 178190157
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate?
The IUPAC name of 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate (CID 160550448) is 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate.
What is the SMILES notation for 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate?
The canonical SMILES for 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CC#N.N#CC[C@H]1CCCC[C@@H]1N.
What is the InChIKey of 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate?
The InChIKey is QXZLNQPHGMFQFN-KNHBLHDVSA-N. The full InChI is InChI=1S/C13H22N2O2.C8H14N2/c1-13(2,3)17-12(16)15-11-7-5-4-6-10(11)8-9-14;9-6-5-7-3-1-2-4-8(7)10/h10-11H,4-8H2,1-3H3,(H,15,16);7-8H,1-5,10H2/t10-,11+;7-,8+/m11/s1.
What are the key properties of 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate?
2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate has a molecular weight of 376.55 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate is sourced from PubChem (CID 160550448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).