tert-butyl 2-amino-3-pyridin-4-ylpropanoate

C12H18N2O2 — CID 83226594

IUPACtert-butyl 2-amino-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccncc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)10(13)8-9-4-6-14-7-5-9/h4-7,10H,8,13H2,1-3H3
InChIKeyNJVCJKBLTKHDAF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl 2-amino-3-pyridin-4-ylpropanoate

tert-butyl 2-amino-3-pyridin-4-ylpropanoate (PubChem CID 83226594) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl 2-amino-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-pyridin-4-ylpropanoate
PubChem CID83226594
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl 2-amino-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccncc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)10(13)8-9-4-6-14-7-5-9/h4-7,10H,8,13H2,1-3H3
InChIKeyNJVCJKBLTKHDAF-UHFFFAOYSA-N
XLogP1.29
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-pyridin-4-ylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-pyridin-4-ylpropanoate (CID 83226594) is tert-butyl 2-amino-3-pyridin-4-ylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-pyridin-4-ylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-pyridin-4-ylpropanoate is CC(C)(C)OC(=O)C(N)Cc1ccncc1.
What is the InChIKey of tert-butyl 2-amino-3-pyridin-4-ylpropanoate?
The InChIKey is NJVCJKBLTKHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)10(13)8-9-4-6-14-7-5-9/h4-7,10H,8,13H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-pyridin-4-ylpropanoate?
tert-butyl 2-amino-3-pyridin-4-ylpropanoate has a molecular weight of 222.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 83226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).