tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate

C13H17N3O2 — CID 155978089

IUPACtert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccccn1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-11(9-14)8-10-6-4-5-7-15-10/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyKUBXHCVZMIGRHR-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate

tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate (PubChem CID 155978089) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate
PubChem CID155978089
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccccn1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-11(9-14)8-10-6-4-5-7-15-10/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyKUBXHCVZMIGRHR-UHFFFAOYSA-N
XLogP2.04
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate (CID 155978089) is tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate is CC(C)(C)OC(=O)NC(C#N)Cc1ccccn1.
What is the InChIKey of tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate?
The InChIKey is KUBXHCVZMIGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-11(9-14)8-10-6-4-5-7-15-10/h4-7,11H,8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate?
tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate has a molecular weight of 247.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate is sourced from PubChem (CID 155978089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).