tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate

C23H39N3O4 — CID 161111058

IUPACtert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1.CC(C)(C)OC(=O)CCc1cnccn1
InChIInChI=1S/C12H23NO2.C11H16N2O2/c1-12(2,3)15-11(14)8-7-10-6-4-5-9-13-10;1-11(2,3)15-10(14)5-4-9-8-12-6-7-13-9/h10,13H,4-9H2,1-3H3;6-8H,4-5H2,1-3H3
InChIKeyUJRRUQPGPWOGKT-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate

tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate (PubChem CID 161111058) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate
PubChem CID161111058
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Nametert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCN1.CC(C)(C)OC(=O)CCc1cnccn1
InChIInChI=1S/C12H23NO2.C11H16N2O2/c1-12(2,3)15-11(14)8-7-10-6-4-5-9-13-10;1-11(2,3)15-10(14)5-4-9-8-12-6-7-13-9/h10,13H,4-9H2,1-3H3;6-8H,4-5H2,1-3H3
InChIKeyUJRRUQPGPWOGKT-UHFFFAOYSA-N
XLogP4.00
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate?
The IUPAC name of tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate (CID 161111058) is tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate?
The canonical SMILES for tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate is CC(C)(C)OC(=O)CCC1CCCCN1.CC(C)(C)OC(=O)CCc1cnccn1.
What is the InChIKey of tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate?
The InChIKey is UJRRUQPGPWOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C11H16N2O2/c1-12(2,3)15-11(14)8-7-10-6-4-5-9-13-10;1-11(2,3)15-10(14)5-4-9-8-12-6-7-13-9/h10,13H,4-9H2,1-3H3;6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate?
tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate has a molecular weight of 421.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-piperidin-2-ylpropanoate;tert-butyl 3-pyrazin-2-ylpropanoate is sourced from PubChem (CID 161111058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).