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

C12H18N2O3 — CID 165488428

IUPACtert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)C(O)c1ccncc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3
InChIKeyXRWFGMXZYGJRRT-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.78
Rot. Bonds3

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

tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate (PubChem CID 165488428) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
PubChem CID165488428
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)C(O)c1ccncc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3
InChIKeyXRWFGMXZYGJRRT-UHFFFAOYSA-N
XLogP0.78
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 7009701
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CID 11535990
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CID 2817520
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CID 4210283
CID 4210283
CID 7009693
CID 7009693
CID 10465246
CID 10465246
CID 83226594
CID 83226594
CID 126836049
CID 126836049
CID 54768691
CID 54768691
CID 54772045
CID 54772045
CID 2817519
CID 2817519
CID 4225900
CID 4225900

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate (CID 165488428) is tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate is CC(C)(C)OC(=O)C(N)C(O)c1ccncc1.
What is the InChIKey of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The InChIKey is XRWFGMXZYGJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate has a molecular weight of 238.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 165488428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).