tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate

C13H21N3O3 — CID 66339037

IUPACtert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H21N3O3/c1-9(11(17)19-13(2,3)4)16-12(18)15-8-6-5-7-10(15)14-16/h9H,5-8H2,1-4H3
InChIKeyKMDUFXGUCCLZQX-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate

tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate (PubChem CID 66339037) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
PubChem CID66339037
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H21N3O3/c1-9(11(17)19-13(2,3)4)16-12(18)15-8-6-5-7-10(15)14-16/h9H,5-8H2,1-4H3
InChIKeyKMDUFXGUCCLZQX-UHFFFAOYSA-N
XLogP1.28
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate (CID 66339037) is tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate is CC(C(=O)OC(C)(C)C)n1nc2n(c1=O)CCCC2.
What is the InChIKey of tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?
The InChIKey is KMDUFXGUCCLZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(11(17)19-13(2,3)4)16-12(18)15-8-6-5-7-10(15)14-16/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?
tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate has a molecular weight of 267.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate is sourced from PubChem (CID 66339037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).