tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate

C12H14N2O2 — CID 87248899

IUPACtert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
SMILESC#Cc1ncccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H14N2O2/c1-5-9-10(7-6-8-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
InChIKeySUGIEJSXNAPLDY-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate

tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate (PubChem CID 87248899) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
PubChem CID87248899
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
SMILESC#Cc1ncccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H14N2O2/c1-5-9-10(7-6-8-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15)
InChIKeySUGIEJSXNAPLDY-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-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
CID 162687476
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(5-formylquinolin-8-yl)carbamate
CID 155816847
tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
CID 121231998
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
5-butylnonan-5-yl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]tin
CID 162372933
tert-butyl N-[2-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl]carbamate
CID 171682324
methylidyne-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 135026210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate (CID 87248899) is tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate is C#Cc1ncccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate?
The InChIKey is SUGIEJSXNAPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-5-9-10(7-6-8-13-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,14,15).
What are the key properties of tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate?
tert-butyl N-(2-ethynyl-3-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-3-pyridinyl)carbamate is sourced from PubChem (CID 87248899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).