tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate

C12H14N2O2 — CID 121231998

IUPACtert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
SMILESC#Cc1cc(NC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C12H14N2O2/c1-5-9-8-10(6-7-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,13,14,15)
InChIKeyXLWFAJCPHKZJBW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate

tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate (PubChem CID 121231998) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
PubChem CID121231998
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
SMILESC#Cc1cc(NC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C12H14N2O2/c1-5-9-8-10(6-7-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,13,14,15)
InChIKeyXLWFAJCPHKZJBW-UHFFFAOYSA-N
XLogP2.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.41
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-acetyl-4-pyridinyl)carbamate
CID 69108642
tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
tert-butyl N-[2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]ethynyl]-4-pyridinyl]carbamate
CID 164566876
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
CID 175357023
tert-butyl N-(2H-pyridin-2-id-5-yl)carbamate;yttrium
CID 167499959
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[2-[methyl-[(Z)-prop-2-enylideneamino]amino]-4-pyridinyl]carbamate
CID 129192615
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate (CID 121231998) is tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate is C#Cc1cc(NC(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate?
The InChIKey is XLWFAJCPHKZJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-5-9-8-10(6-7-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,13,14,15).
What are the key properties of tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate?
tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate is sourced from PubChem (CID 121231998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).