tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate

C12H21NO2 — CID 167164149

IUPACtert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate
SMILESCC(C)(C)OC(=O)CC12CC(CN)(C1)C2
InChIInChI=1S/C12H21NO2/c1-10(2,3)15-9(14)4-11-5-12(6-11,7-11)8-13/h4-8,13H2,1-3H3
InChIKeyXAQZMSIJLISCPU-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate

tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate (PubChem CID 167164149) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate
PubChem CID167164149
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate
SMILESCC(C)(C)OC(=O)CC12CC(CN)(C1)C2
InChIInChI=1S/C12H21NO2/c1-10(2,3)15-9(14)4-11-5-12(6-11,7-11)8-13/h4-8,13H2,1-3H3
InChIKeyXAQZMSIJLISCPU-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The IUPAC name of tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate (CID 167164149) is tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate is CC(C)(C)OC(=O)CC12CC(CN)(C1)C2.
What is the InChIKey of tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The InChIKey is XAQZMSIJLISCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2,3)15-9(14)4-11-5-12(6-11,7-11)8-13/h4-8,13H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate has a molecular weight of 211.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]acetate is sourced from PubChem (CID 167164149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).