tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate

C17H17N3O3 — CID 53419907

IUPACtert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#Cc2cc[n+]([O-])cc2)ccn1
InChIInChI=1S/C17H17N3O3/c1-17(2,3)23-16(21)19-15-12-14(6-9-18-15)5-4-13-7-10-20(22)11-8-13/h6-12H,1-3H3,(H,18,19,21)
InChIKeyTYDQIWMTORMRRZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.46
Rot. Bonds1

About tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate (PubChem CID 53419907) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate
PubChem CID53419907
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#Cc2cc[n+]([O-])cc2)ccn1
InChIInChI=1S/C17H17N3O3/c1-17(2,3)23-16(21)19-15-12-14(6-9-18-15)5-4-13-7-10-20(22)11-8-13/h6-12H,1-3H3,(H,18,19,21)
InChIKeyTYDQIWMTORMRRZ-UHFFFAOYSA-N
XLogP2.46
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate (CID 53419907) is tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C#Cc2cc[n+]([O-])cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate?
The InChIKey is TYDQIWMTORMRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2,3)23-16(21)19-15-12-14(6-9-18-15)5-4-13-7-10-20(22)11-8-13/h6-12H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 53419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).