[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate

C17H23NO2 — CID 66629162

IUPAC[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)CC#Cc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-13(2)8-6-9-14-10-7-11-15(12-14)20-16(19)18-17(3,4)5/h7,10-13H,8H2,1-5H3,(H,18,19)
InChIKeyZPIHFDQKWGFQHQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.97
Rot. Bonds2

About [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate

[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate (PubChem CID 66629162) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate
PubChem CID66629162
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)CC#Cc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-13(2)8-6-9-14-10-7-11-15(12-14)20-16(19)18-17(3,4)5/h7,10-13H,8H2,1-5H3,(H,18,19)
InChIKeyZPIHFDQKWGFQHQ-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate (CID 66629162) is [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate is CC(C)CC#Cc1cccc(OC(=O)NC(C)(C)C)c1.
What is the InChIKey of [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate?
The InChIKey is ZPIHFDQKWGFQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)8-6-9-14-10-7-11-15(12-14)20-16(19)18-17(3,4)5/h7,10-13H,8H2,1-5H3,(H,18,19).
What are the key properties of [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate?
[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate has a molecular weight of 273.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 66629162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).