tert-butyl 3-(6-amino-3-pyridinyl)butanoate

C13H20N2O2 — CID 167726069

IUPACtert-butyl 3-(6-amino-3-pyridinyl)butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C13H20N2O2/c1-9(7-12(16)17-13(2,3)4)10-5-6-11(14)15-8-10/h5-6,8-9H,7H2,1-4H3,(H2,14,15)
InChIKeyNESYOKBOUZKOFQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl 3-(6-amino-3-pyridinyl)butanoate

tert-butyl 3-(6-amino-3-pyridinyl)butanoate (PubChem CID 167726069) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-pyridinyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-3-pyridinyl)butanoate
PubChem CID167726069
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl 3-(6-amino-3-pyridinyl)butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C13H20N2O2/c1-9(7-12(16)17-13(2,3)4)10-5-6-11(14)15-8-10/h5-6,8-9H,7H2,1-4H3,(H2,14,15)
InChIKeyNESYOKBOUZKOFQ-UHFFFAOYSA-N
XLogP2.50
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
tert-butyl 2-[5-(2-methylpentan-3-yl)-2-pyridinyl]acetate
CID 130224484
tert-butyl 5-propan-2-ylpyridine-2-carboxylate
CID 133061148
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
propan-2-yl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
CID 43301597
5-[(1S)-1-amino-2-methylpropyl]pyridin-2-amine
CID 130619060
1-(6-amino-3-pyridinyl)ethanol;hydrobromide
CID 142775788
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]pyridin-2-amine
CID 69288769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)butanoate?
The IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)butanoate (CID 167726069) is tert-butyl 3-(6-amino-3-pyridinyl)butanoate.
What is the SMILES notation for tert-butyl 3-(6-amino-3-pyridinyl)butanoate?
The canonical SMILES for tert-butyl 3-(6-amino-3-pyridinyl)butanoate is CC(CC(=O)OC(C)(C)C)c1ccc(N)nc1.
What is the InChIKey of tert-butyl 3-(6-amino-3-pyridinyl)butanoate?
The InChIKey is NESYOKBOUZKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(7-12(16)17-13(2,3)4)10-5-6-11(14)15-8-10/h5-6,8-9H,7H2,1-4H3,(H2,14,15).
What are the key properties of tert-butyl 3-(6-amino-3-pyridinyl)butanoate?
tert-butyl 3-(6-amino-3-pyridinyl)butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-3-pyridinyl)butanoate is sourced from PubChem (CID 167726069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).