tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C18H22N2O2 — CID 68925513

IUPACtert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(C=CC#N)ccc21
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-16-8-4-7-14-12-13(6-5-11-19)9-10-15(14)16/h5-6,9-10,12,16H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyCMAYKEZZUWZGNA-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 68925513) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID68925513
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nametert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(C=CC#N)ccc21
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-16-8-4-7-14-12-13(6-5-11-19)9-10-15(14)16/h5-6,9-10,12,16H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyCMAYKEZZUWZGNA-UHFFFAOYSA-N
XLogP4.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68679984
(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile
CID 59747934
tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86596030
tert-butyl N-[(1R)-6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86760699
tert-butyl N-[7-[(3-cyanophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 59496742
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
tert-butyl N-[(1R)-5-(N'-hydroxycarbamimidoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123394794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 68925513) is tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCCc2cc(C=CC#N)ccc21.
What is the InChIKey of tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is CMAYKEZZUWZGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-16-8-4-7-14-12-13(6-5-11-19)9-10-15(14)16/h5-6,9-10,12,16H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 298.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 68925513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).