tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate

C15H16N2O2 — CID 167737859

IUPACtert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
SMILESC#Cc1cc(C#N)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H16N2O2/c1-6-12-8-11(9-16)7-10(2)13(12)17-14(18)19-15(3,4)5/h1,7-8H,2-5H3,(H,17,18)
InChIKeySWRXTNALMDDDFF-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate

tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate (PubChem CID 167737859) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
PubChem CID167737859
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nametert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
SMILESC#Cc1cc(C#N)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H16N2O2/c1-6-12-8-11(9-16)7-10(2)13(12)17-14(18)19-15(3,4)5/h1,7-8H,2-5H3,(H,17,18)
InChIKeySWRXTNALMDDDFF-UHFFFAOYSA-N
XLogP3.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 147520951
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate (CID 167737859) is tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate is C#Cc1cc(C#N)cc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate?
The InChIKey is SWRXTNALMDDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-6-12-8-11(9-16)7-10(2)13(12)17-14(18)19-15(3,4)5/h1,7-8H,2-5H3,(H,17,18).
What are the key properties of tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate?
tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate has a molecular weight of 256.30 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate is sourced from PubChem (CID 167737859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).