tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate

C16H17N3O3 — CID 162755942

IUPACtert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(O)=C(C#N)C#N)cc1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)14(20)13(8-17)9-18/h4-7,20H,10H2,1-3H3,(H,19,21)
InChIKeyQRNRRYAKUZVUIM-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate (PubChem CID 162755942) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
PubChem CID162755942
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(O)=C(C#N)C#N)cc1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)14(20)13(8-17)9-18/h4-7,20H,10H2,1-3H3,(H,19,21)
InChIKeyQRNRRYAKUZVUIM-UHFFFAOYSA-N
XLogP3.03
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
CID 10850230
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate (CID 162755942) is tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(O)=C(C#N)C#N)cc1.
What is the InChIKey of tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate?
The InChIKey is QRNRRYAKUZVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)14(20)13(8-17)9-18/h4-7,20H,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 162755942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).