tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate

C14H24N2O2 — CID 123583183

IUPACtert-butyl N-(8-cyanooct-3-en-2-yl)carbamate
SMILESCC(C=CCCCCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-12(10-8-6-5-7-9-11-15)16-13(17)18-14(2,3)4/h8,10,12H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyZQFHXHSPNJXVSB-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate

tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate (PubChem CID 123583183) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-cyanooct-3-en-2-yl)carbamate
PubChem CID123583183
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl N-(8-cyanooct-3-en-2-yl)carbamate
SMILESCC(C=CCCCCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-12(10-8-6-5-7-9-11-15)16-13(17)18-14(2,3)4/h8,10,12H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyZQFHXHSPNJXVSB-UHFFFAOYSA-N
XLogP3.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
tert-butyl N-[(E,2S)-4-(propan-2-ylsulfamoyl)but-3-en-2-yl]carbamate
CID 10661334
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate (CID 123583183) is tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate is CC(C=CCCCCC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate?
The InChIKey is ZQFHXHSPNJXVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12(10-8-6-5-7-9-11-15)16-13(17)18-14(2,3)4/h8,10,12H,5-7,9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate?
tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate has a molecular weight of 252.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate is sourced from PubChem (CID 123583183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).