tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate

C17H22N2O2 — CID 170490487

IUPACtert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(CC#N)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-14-7-9-15(10-8-14)11-12-18/h4,6-10H,5,11,13H2,1-3H3,(H,19,20)
InChIKeyXYHSDVUXCQSZOY-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490487) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490487
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(CC#N)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-14-7-9-15(10-8-14)11-12-18/h4,6-10H,5,11,13H2,1-3H3,(H,19,20)
InChIKeyXYHSDVUXCQSZOY-UHFFFAOYSA-N
XLogP3.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
CID 170491448
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
CID 170491449
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate (CID 170490487) is tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(CC#N)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is XYHSDVUXCQSZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-14-7-9-15(10-8-14)11-12-18/h4,6-10H,5,11,13H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 286.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).