tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate

C17H18N2O2 — CID 11687791

IUPACtert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc2ncccc2c1
InChIInChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-11-4-6-13-8-9-15-14(12-13)7-5-10-18-15/h5,7-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyBXWMMRMNRGBOON-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate

tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate (PubChem CID 11687791) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
PubChem CID11687791
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc2ncccc2c1
InChIInChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-11-4-6-13-8-9-15-14(12-13)7-5-10-18-15/h5,7-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyBXWMMRMNRGBOON-UHFFFAOYSA-N
XLogP3.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.11
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-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-(quinoline-6-carbonylamino)carbamate
CID 155213246
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
1-tert-butyl-3-(2-quinolin-6-yloxyethyl)urea
CID 112975832
6-[2-(4-methylphenyl)ethynyl]quinoline
CID 58362500
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]carbamate
CID 66523268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate (CID 11687791) is tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#Cc1ccc2ncccc2c1.
What is the InChIKey of tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate?
The InChIKey is BXWMMRMNRGBOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-11-4-6-13-8-9-15-14(12-13)7-5-10-18-15/h5,7-10,12H,11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate?
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate has a molecular weight of 282.34 g/mol, XLogP of 3.11, 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-quinolin-6-ylprop-2-ynyl)carbamate is sourced from PubChem (CID 11687791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).