tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate

C16H22N2O4 — CID 68838450

IUPACtert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(O)c1C#N
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-4-5-10-21-14-8-6-7-13(19)12(14)11-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyJPSKHDXQZJDVSQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate

tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate (PubChem CID 68838450) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
PubChem CID68838450
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(O)c1C#N
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-4-5-10-21-14-8-6-7-13(19)12(14)11-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyJPSKHDXQZJDVSQ-UHFFFAOYSA-N
XLogP2.95
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 68842090
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
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[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68837997
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
CID 107803681
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate (CID 68838450) is tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1cccc(O)c1C#N.
What is the InChIKey of tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate?
The InChIKey is JPSKHDXQZJDVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-4-5-10-21-14-8-6-7-13(19)12(14)11-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate?
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 2.95, 6 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-cyano-3-hydroxyphenoxy)butyl]carbamate is sourced from PubChem (CID 68838450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).