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

C18H30N2O2 — CID 164540348

IUPACtert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate
SMILESCCC(CCC(C)CC(=O)OC(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C18H30N2O2/c1-6-14(15-9-10-16(19)20-12-15)8-7-13(2)11-17(21)22-18(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H2,19,20)
InChIKeyQXRGBGDDNDWADK-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds7

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

tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate (PubChem CID 164540348) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate
PubChem CID164540348
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate
SMILESCCC(CCC(C)CC(=O)OC(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C18H30N2O2/c1-6-14(15-9-10-16(19)20-12-15)8-7-13(2)11-17(21)22-18(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H2,19,20)
InChIKeyQXRGBGDDNDWADK-UHFFFAOYSA-N
XLogP4.31
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate?
The IUPAC name of tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate (CID 164540348) is tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate.
What is the SMILES notation for tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate?
The canonical SMILES for tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate is CCC(CCC(C)CC(=O)OC(C)(C)C)c1ccc(N)nc1.
What is the InChIKey of tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate?
The InChIKey is QXRGBGDDNDWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-6-14(15-9-10-16(19)20-12-15)8-7-13(2)11-17(21)22-18(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H2,19,20).
What are the key properties of tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate?
tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(6-amino-3-pyridinyl)-3-methyloctanoate is sourced from PubChem (CID 164540348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).