tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate

C15H19N3O2 — CID 170490103

IUPACtert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ncccc1C#N
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-9-5-4-8-13-12(11-16)7-6-10-17-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,19)
InChIKeyHKJMMJYTAMOIAU-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170490103) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170490103
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ncccc1C#N
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-9-5-4-8-13-12(11-16)7-6-10-17-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,19)
InChIKeyHKJMMJYTAMOIAU-UHFFFAOYSA-N
XLogP2.88
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
N-[3-(3-cyano-2-pyridinyl)prop-2-enyl]acetamide
CID 169465094
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
CID 170491449
2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile
CID 169458794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate (CID 170490103) is tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ncccc1C#N.
What is the InChIKey of tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is HKJMMJYTAMOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-9-5-4-8-13-12(11-16)7-6-10-17-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 273.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).