tert-butyl 3-(aminomethyl)hexanoate

C11H23NO2 — CID 121342886

IUPACtert-butyl 3-(aminomethyl)hexanoate
SMILESCCCC(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2/c1-5-6-9(8-12)7-10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3
InChIKeyCLWSTESIDUCNBN-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl 3-(aminomethyl)hexanoate

tert-butyl 3-(aminomethyl)hexanoate (PubChem CID 121342886) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)hexanoate
PubChem CID121342886
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Nametert-butyl 3-(aminomethyl)hexanoate
SMILESCCCC(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2/c1-5-6-9(8-12)7-10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3
InChIKeyCLWSTESIDUCNBN-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)hexanoate?
The IUPAC name of tert-butyl 3-(aminomethyl)hexanoate (CID 121342886) is tert-butyl 3-(aminomethyl)hexanoate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)hexanoate?
The canonical SMILES for tert-butyl 3-(aminomethyl)hexanoate is CCCC(CN)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(aminomethyl)hexanoate?
The InChIKey is CLWSTESIDUCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-5-6-9(8-12)7-10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)hexanoate?
tert-butyl 3-(aminomethyl)hexanoate has a molecular weight of 201.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)hexanoate is sourced from PubChem (CID 121342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).