tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate

C16H22N2O2 — CID 58902321

IUPACtert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C16H22N2O2/c1-15(2,3)12-7-11(10-17)8-13(9-12)18-14(19)20-16(4,5)6/h7-9H,1-6H3,(H,18,19)
InChIKeyFOTOGXIUHVNOLO-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate

tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate (PubChem CID 58902321) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
PubChem CID58902321
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C16H22N2O2/c1-15(2,3)12-7-11(10-17)8-13(9-12)18-14(19)20-16(4,5)6/h7-9H,1-6H3,(H,18,19)
InChIKeyFOTOGXIUHVNOLO-UHFFFAOYSA-N
XLogP4.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate
CID 167100847
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
CID 167737859
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide
CID 178084282
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate?
The IUPAC name of tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate (CID 58902321) is tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C#N)cc(C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate?
The InChIKey is FOTOGXIUHVNOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2,3)12-7-11(10-17)8-13(9-12)18-14(19)20-16(4,5)6/h7-9H,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate?
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate has a molecular weight of 274.36 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate is sourced from PubChem (CID 58902321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).