tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate

C16H21N3O2 — CID 170490413

IUPACtert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(N)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-12-7-8-13(11-17)14(18)10-12/h4,6-8,10H,5,9,18H2,1-3H3,(H,19,20)
InChIKeyXJVGBCDBIHJQMC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate (PubChem CID 170490413) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
PubChem CID170490413
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(N)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-12-7-8-13(11-17)14(18)10-12/h4,6-8,10H,5,9,18H2,1-3H3,(H,19,20)
InChIKeyXJVGBCDBIHJQMC-UHFFFAOYSA-N
XLogP3.07
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
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-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
CID 170490103
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate (CID 170490413) is tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(N)c1.
What is the InChIKey of tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate?
The InChIKey is XJVGBCDBIHJQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-5-4-6-12-7-8-13(11-17)14(18)10-12/h4,6-8,10H,5,9,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).