tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C12H18N2O3 — CID 156704529

IUPACtert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C#N)CC1(CO)C2
InChIInChI=1S/C12H18N2O3/c1-10(2,3)17-9(16)14-7-11(6-13)4-12(14,5-11)8-15/h15H,4-5,7-8H2,1-3H3
InChIKeyGTDLEFIVGYMYGG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156704529) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156704529
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C#N)CC1(CO)C2
InChIInChI=1S/C12H18N2O3/c1-10(2,3)17-9(16)14-7-11(6-13)4-12(14,5-11)8-15/h15H,4-5,7-8H2,1-3H3
InChIKeyGTDLEFIVGYMYGG-UHFFFAOYSA-N
XLogP1.27
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 174039842
tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 165453948
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 169101015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156704529) is tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C#N)CC1(CO)C2.
What is the InChIKey of tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is GTDLEFIVGYMYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(2,3)17-9(16)14-7-11(6-13)4-12(14,5-11)8-15/h15H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156704529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).